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ASINEX-ZINC00464121

 MMsINC code: MMs00135876
Type: Neutral
Formula: C15H16ClNO2S
SMILES:   Clc1c2c(sc1C(=O)N1CC(OC(C1)C)C)cccc2
InChI:   InChI=1/C15H16ClNO2S/c1-9-7-17(8-10(2)19-9)15(18)14-13(16)11-5-3-4-6-12(11)20-14/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.817 g/mol  logS: -4.75856  SlogP: 3.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641423  Sterimol/B1: 3.26266  Sterimol/B2: 3.65095  Sterimol/B3: 3.98746
  Sterimol/B4: 5.71364  Sterimol/L: 15.1996 
 
 Surface and Volume Properties
  Accessible surface: 518.61  Positive charged surface: 287.395  Negative charged surface: 226.119  Volume: 276.875
  Hydrophobic surface: 440.12  Hydrophilic surface: 78.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.