logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ANALYTICONDISCOVERY-ZINC04147930

 MMsINC code: MMs00029191
Type: Neutral
Formula: C33H35N5O3S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)Cc2c3c(n(c2)C)cccc3)C1=O)c1
c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C33H35N5O3S/c1-35(2)30-12-6-10-27-26(30)9-7-13-32(27)42(40,41)34-28-14-15-29-23-16-22(18-38(29)33(28)39)17-37(20-23)21-24-19-36(3)31-11-5-4-8-25(24)31/h4-15,19,22-23,34H,16-18,20-21H2,1-3H3/t22-,23+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=194.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.741 g/mol  logS: -6.56827  SlogP: 5.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136929  Sterimol/B1: 2.32287  Sterimol/B2: 3.10261  Sterimol/B3: 7.3437
  Sterimol/B4: 9.43032  Sterimol/L: 18.4697 
 
 Surface and Volume Properties
  Accessible surface: 807.794  Positive charged surface: 584.461  Negative charged surface: 213.914  Volume: 547.625
  Hydrophobic surface: 707.161  Hydrophilic surface: 100.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00029192
ANALYTICONDISCOVERY-ZINC04147930