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NCID-ZINC01764510

 MMsINC code: MMs02369002
Type: Neutral
Formula: C11H12ClNO2S2
SMILES:   Clc1ccc(NC(=O)CSC(=S)OCC)cc1
InChI:   InChI=1/C11H12ClNO2S2/c1-2-15-11(16)17-7-10(14)13-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.807 g/mol  logS: -5.35776  SlogP: 3.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014166  Sterimol/B1: 2.52559  Sterimol/B2: 3.19717  Sterimol/B3: 3.32815
  Sterimol/B4: 4.68015  Sterimol/L: 18.6981 
 
 Surface and Volume Properties
  Accessible surface: 513.597  Positive charged surface: 247.19  Negative charged surface: 266.407  Volume: 249.875
  Hydrophobic surface: 341.935  Hydrophilic surface: 171.662
 
 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.