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ASINEX-ZINC01013935

 MMsINC code: MMs00227786
Type: Neutral
Formula: C15H10ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(C)C\1=O
InChI:   InChI=1/C15H10ClNO2S2/c1-17-14(18)13(21-15(17)20)8-9-6-7-12(19-9)10-4-2-3-5-11(10)16/h2-8H,1H3/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -7.11899  SlogP: 4.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034628  Sterimol/B1: 3.26808  Sterimol/B2: 3.61323  Sterimol/B3: 4.74844
  Sterimol/B4: 6.33738  Sterimol/L: 15.0957 
 
 Surface and Volume Properties
  Accessible surface: 537.676  Positive charged surface: 249.47  Negative charged surface: 288.206  Volume: 284.125
  Hydrophobic surface: 396.713  Hydrophilic surface: 140.963
 
 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.