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


NCID-ZINC04773026

 MMsINC code: MMs02403196
Type: Neutral
Formula: C24H29N5O4S2
SMILES:   S(=O)(=O)(N(CC(S)CNc1nc(nc(c1)C)N)c1ccc(cc1)C(OCC)=O)c1ccc(c
c1)C
InChI:   InChI=1/C24H29N5O4S2/c1-4-33-23(30)18-7-9-19(10-8-18)29(35(31,32)21-11-5-16(2)6-12-21)15-20(34)14-26-22-13-17(3)27-24(25)28-22/h5-13,20,34H,4,14-15H2,1-3H3,(H3,25,26,27,28)/t20-/m1/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)=89.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.659 g/mol  logS: -6.73455  SlogP: 3.45814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157744  Sterimol/B1: 1.969  Sterimol/B2: 4.52756  Sterimol/B3: 5.94
  Sterimol/B4: 13.6835  Sterimol/L: 17.5815 
 
 Surface and Volume Properties
  Accessible surface: 803.487  Positive charged surface: 508.941  Negative charged surface: 294.546  Volume: 466.25
  Hydrophobic surface: 537.801  Hydrophilic surface: 265.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.