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MAYBRIDGE-ZINC00165205

 MMsINC code: MMs02144941
Type: Neutral
Formula: C14H13ClO2S2
SMILES:   Clc1ccc(S(=O)(=O)CCSc2ccccc2)cc1
InChI:   InChI=1/C14H13ClO2S2/c15-12-6-8-14(9-7-12)19(16,17)11-10-18-13-4-2-1-3-5-13/h1-9H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2073 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: 0.0510725  Sterimol/B1: 3.39351  Sterimol/B2: 3.61954  Sterimol/B3: 3.62033
  Sterimol/B4: 4.46906  Sterimol/L: 18.1224 
 
 Surface and Volume Properties
  Accessible surface: 532.895  Positive charged surface: 220.293  Negative charged surface: 312.602  Volume: 270.625
  Hydrophobic surface: 442.516  Hydrophilic surface: 90.379
 
 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.