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ASINEX-ZINC00076339

 MMsINC code: MMs00070170
Type: Neutral
Formula: C13H14ClNO2S2
SMILES:   Clc1ccc(cc1)C(=O)CSC(=S)N1CCOCC1
InChI:   InChI=1/C13H14ClNO2S2/c14-11-3-1-10(2-4-11)12(16)9-19-13(18)15-5-7-17-8-6-15/h1-4H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.845 g/mol  logS: -5.30188  SlogP: 2.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224938  Sterimol/B1: 2.55323  Sterimol/B2: 3.01274  Sterimol/B3: 3.03305
  Sterimol/B4: 5.7118  Sterimol/L: 17.1746 
 
 Surface and Volume Properties
  Accessible surface: 523.834  Positive charged surface: 283.55  Negative charged surface: 240.283  Volume: 273.875
  Hydrophobic surface: 401.425  Hydrophilic surface: 122.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.