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CHEMBLOCK-ZINC02051993

 MMsINC code: MMs00529375
Type: Neutral
Formula: C13H13ClN2O2S
SMILES:   Clc1ccc(OCCSC=2NC(=O)C=C(N=2)C)cc1
InChI:   InChI=1/C13H13ClN2O2S/c1-9-8-12(17)16-13(15-9)19-7-6-18-11-4-2-10(14)3-5-11/h2-5,8H,6-7H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.778 g/mol  logS: -4.59961  SlogP: 2.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810342  Sterimol/B1: 1.969  Sterimol/B2: 2.37798  Sterimol/B3: 2.5122
  Sterimol/B4: 6.47565  Sterimol/L: 17.8156 
 
 Surface and Volume Properties
  Accessible surface: 534.632  Positive charged surface: 275.695  Negative charged surface: 258.938  Volume: 260.25
  Hydrophobic surface: 402.505  Hydrophilic surface: 132.127
 
 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.