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PUBCHEM-ZINC02815379

 MMsINC code: MMs02932035
Type: Neutral
Formula: C18H14ClNO5S3
SMILES:   Clc1ccc(S(Oc2ccc(cc2OCC)\C=C/2\SC(=S)NC\2=O)(=O)=O)cc1
InChI:   InChI=1/C18H14ClNO5S3/c1-2-24-15-9-11(10-16-17(21)20-18(26)27-16)3-8-14(15)25-28(22,23)13-6-4-12(19)5-7-13/h3-10H,2H2,1H3,(H,20,21,26)/b16-10+

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Potential Energy
Epot(MMFF94)=92.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.963 g/mol  logS: -7.55315  SlogP: 3.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958896  Sterimol/B1: 2.27504  Sterimol/B2: 3.18686  Sterimol/B3: 3.8037
  Sterimol/B4: 12.5196  Sterimol/L: 16.124 
 
 Surface and Volume Properties
  Accessible surface: 658.994  Positive charged surface: 275.701  Negative charged surface: 383.293  Volume: 362.375
  Hydrophobic surface: 379.056  Hydrophilic surface: 279.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.