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ASINEX-ZINC01367669

 MMsINC code: MMs00249612
Type: Neutral
Formula: C19H16ClN3OS
SMILES:   Clc1cc2c(nc(nc2SCC(=O)NC2CC2)-c2ccccc2)cc1
InChI:   InChI=1/C19H16ClN3OS/c20-13-6-9-16-15(10-13)19(25-11-17(24)21-14-7-8-14)23-18(22-16)12-4-2-1-3-5-12/h1-6,9-10,14H,7-8,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.876 g/mol  logS: -7.61198  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014351  Sterimol/B1: 2.56426  Sterimol/B2: 2.70681  Sterimol/B3: 2.94098
  Sterimol/B4: 12.7877  Sterimol/L: 15.9258 
 
 Surface and Volume Properties
  Accessible surface: 630.473  Positive charged surface: 310.53  Negative charged surface: 308.871  Volume: 336.5
  Hydrophobic surface: 483.648  Hydrophilic surface: 146.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.