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ASINEX-ZINC04123326

MMsINC code: MMs00305376

Type: Neutral
Formula: C15H12ClN3S
SMILES:   Clc1cccc(Nc2scc(n2)-c2cccnc2)c1C
InChI:   InChI=1/C15H12ClN3S/c1-10-12(16)5-2-6-13(10)18-15-19-14(9-20-15)11-4-3-7-17-8-11/h2-9H,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -4.50837  SlogP: 4.91052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266146  Sterimol/B1: 2.14375  Sterimol/B2: 2.30441  Sterimol/B3: 3.38837
  Sterimol/B4: 6.5749  Sterimol/L: 16.9381 
 
 Surface and Volume Properties
  Accessible surface: 512.174  Positive charged surface: 272.601  Negative charged surface: 239.572  Volume: 271
  Hydrophobic surface: 464.713  Hydrophilic surface: 47.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.