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MAYBRIDGE-ZINC00165266

 MMsINC code: MMs02144964
Type: Neutral
Formula: C14H13ClO2S2
SMILES:   Clc1ccc(SCCS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C14H13ClO2S2/c15-12-6-8-13(9-7-12)18-10-11-19(16,17)14-4-2-1-3-5-14/h1-9H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.841 g/mol  logS: -5.0756  SlogP: 3.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510376  Sterimol/B1: 3.5747  Sterimol/B2: 3.61699  Sterimol/B3: 3.62121
  Sterimol/B4: 4.28817  Sterimol/L: 18.116 
 
 Surface and Volume Properties
  Accessible surface: 534.494  Positive charged surface: 222.308  Negative charged surface: 312.186  Volume: 273.25
  Hydrophobic surface: 444.416  Hydrophilic surface: 90.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.