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


ANALYTICONDISCOVERY-ZINC04150097

 MMsINC code: MMs00029377
Type: Neutral
Formula: C29H36N4O4S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)C(=O)CC(C)(C)C)C1=O)c1c2c(c
cc1)c(N(C)C)ccc2
InChI:   InChI=1/C29H36N4O4S/c1-29(2,3)15-27(34)32-16-19-14-20(18-32)24-13-12-23(28(35)33(24)17-19)30-38(36,37)26-11-7-8-21-22(26)9-6-10-25(21)31(4)5/h6-13,19-20,30H,14-18H2,1-5H3/t19-,20+/m0/s1

Download   format file 
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)=193.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.697 g/mol  logS: -6.53994  SlogP: 3.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105532  Sterimol/B1: 3.84659  Sterimol/B2: 4.52971  Sterimol/B3: 5.27365
  Sterimol/B4: 7.63785  Sterimol/L: 19.186 
 
 Surface and Volume Properties
  Accessible surface: 767.86  Positive charged surface: 538.135  Negative charged surface: 223.133  Volume: 505.125
  Hydrophobic surface: 616.899  Hydrophilic surface: 150.961
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.