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CHEMBRIDGE-ZINC00142231

 MMsINC code: MMs00591133
Type: Neutral
Formula: C14H15ClN2OS
SMILES:   Clc1ccccc1CSC=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C14H15ClN2OS/c1-2-5-11-8-13(18)17-14(16-11)19-9-10-6-3-4-7-12(10)15/h3-4,6-8H,2,5,9H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.05323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.806 g/mol  logS: -5.23978  SlogP: 4.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785224  Sterimol/B1: 2.12199  Sterimol/B2: 3.59093  Sterimol/B3: 4.53575
  Sterimol/B4: 8.49407  Sterimol/L: 14.8809 
 
 Surface and Volume Properties
  Accessible surface: 529.328  Positive charged surface: 284.145  Negative charged surface: 245.183  Volume: 270.5
  Hydrophobic surface: 384.667  Hydrophilic surface: 144.661
 
 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.