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ASINEX-ZINC04478035

 MMsINC code: MMs00340265
Type: Neutral
Formula: C17H12ClNO2S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O
InChI:   InChI=1/C17H12ClNO2S2/c1-2-8-19-16(20)15(23-17(19)22)10-13-6-7-14(21-13)11-4-3-5-12(18)9-11/h2-7,9-10H,1,8H2/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -7.61522  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418702  Sterimol/B1: 2.48102  Sterimol/B2: 2.68331  Sterimol/B3: 4.56209
  Sterimol/B4: 8.06971  Sterimol/L: 16.7668 
 
 Surface and Volume Properties
  Accessible surface: 577.196  Positive charged surface: 235.551  Negative charged surface: 341.645  Volume: 315.375
  Hydrophobic surface: 400.376  Hydrophilic surface: 176.82
 
 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.