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PUBCHEM-ZINC00516450

 MMsINC code: MMs02698827
Type: Neutral
Formula: C17H12ClN3OS
SMILES:   Clc1ccccc1\C=C\C(=O)NC(=S)Nc1ccccc1C#N
InChI:   InChI=1/C17H12ClN3OS/c18-14-7-3-1-5-12(14)9-10-16(22)21-17(23)20-15-8-4-2-6-13(15)11-19/h1-10H,(H2,20,21,22,23)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.822 g/mol  logS: -6.4094  SlogP: 3.73808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158859  Sterimol/B1: 2.32482  Sterimol/B2: 3.82718  Sterimol/B3: 3.8837
  Sterimol/B4: 6.20017  Sterimol/L: 18.6287 
 
 Surface and Volume Properties
  Accessible surface: 581.226  Positive charged surface: 252.532  Negative charged surface: 328.694  Volume: 304.5
  Hydrophobic surface: 400.81  Hydrophilic surface: 180.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.