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ASINEX-ZINC01018860

MMsINC code: MMs00227865

Type: Neutral
Formula: C14H16ClN3OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1scc(n1)C(C)(C)C
InChI:   InChI=1/C14H16ClN3OS2/c1-14(2,3)10-7-20-13(17-10)21-8-12(19)18-11-5-4-9(15)6-16-11/h4-7H,8H2,1-3H3,(H,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.887 g/mol  logS: -4.58019  SlogP: 4.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223303  Sterimol/B1: 2.23035  Sterimol/B2: 3.87566  Sterimol/B3: 4.11728
  Sterimol/B4: 4.89266  Sterimol/L: 19.554 
 
 Surface and Volume Properties
  Accessible surface: 582.581  Positive charged surface: 309.185  Negative charged surface: 273.395  Volume: 301.875
  Hydrophobic surface: 414.853  Hydrophilic surface: 167.728
 
 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.