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PUBCHEM-ZINC04476803

 MMsINC code: MMs03124787
Type: Neutral
Formula: C18H15ClN4S
SMILES:   Clc1ccc(cc1)C=1N(CC=C)/C(/SC=1)=N\N=C\c1cccnc1
InChI:   InChI=1/C18H15ClN4S/c1-2-10-23-17(15-5-7-16(19)8-6-15)13-24-18(23)22-21-12-14-4-3-9-20-11-14/h2-9,11-13H,1,10H2/b21-12+,22-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.865 g/mol  logS: -4.4384  SlogP: 4.6583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687386  Sterimol/B1: 2.49043  Sterimol/B2: 3.74314  Sterimol/B3: 5.27533
  Sterimol/B4: 7.43258  Sterimol/L: 16.6971 
 
 Surface and Volume Properties
  Accessible surface: 581.289  Positive charged surface: 298.247  Negative charged surface: 283.042  Volume: 327.5
  Hydrophobic surface: 437.979  Hydrophilic surface: 143.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.