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PUBCHEM-ZINC04809526

 MMsINC code: MMs03174014
Type: Neutral
Formula: C15H16ClNO3S2
SMILES:   Clc1cc(S(=O)(=O)Nc2cc(SC)ccc2)c(OCC)cc1
InChI:   InChI=1/C15H16ClNO3S2/c1-3-20-14-8-7-11(16)9-15(14)22(18,19)17-12-5-4-6-13(10-12)21-2/h4-10,17H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.882 g/mol  logS: -5.18  SlogP: 4.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268812  Sterimol/B1: 2.22792  Sterimol/B2: 4.06077  Sterimol/B3: 5.29668
  Sterimol/B4: 9.164  Sterimol/L: 12.8753 
 
 Surface and Volume Properties
  Accessible surface: 561.671  Positive charged surface: 266.209  Negative charged surface: 295.462  Volume: 305.75
  Hydrophobic surface: 424.889  Hydrophilic surface: 136.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.