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ASINEX-ZINC04471260

 MMsINC code: MMs00339065
Type: Neutral
Formula: C17H14ClNO2S2
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C\1/SC(=S)N(CC)C/1=O
InChI:   InChI=1/C17H14ClNO2S2/c1-3-19-16(20)15(23-17(19)22)9-12-6-7-14(21-12)11-5-4-10(2)13(18)8-11/h4-9H,3H2,1-2H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -7.60667  SlogP: 5.12952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032274  Sterimol/B1: 2.1509  Sterimol/B2: 2.55401  Sterimol/B3: 4.48321
  Sterimol/B4: 8.67715  Sterimol/L: 16.8242 
 
 Surface and Volume Properties
  Accessible surface: 574.561  Positive charged surface: 257.688  Negative charged surface: 316.873  Volume: 317.125
  Hydrophobic surface: 428.816  Hydrophilic surface: 145.745
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.