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PUBCHEM-ZINC01202089

 MMsINC code: MMs02787050
Type: Neutral
Formula: C16H14N2O4S2
SMILES:   S\1\C(=C\c2occc2)\C(=O)N(C)/C/1=N\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H14N2O4S2/c1-11-5-7-13(8-6-11)24(20,21)17-16-18(2)15(19)14(23-16)10-12-4-3-9-22-12/h3-10H,1-2H3/b14-10-,17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.43 g/mol  logS: -5.35188  SlogP: 2.87902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350389  Sterimol/B1: 3.4483  Sterimol/B2: 3.65052  Sterimol/B3: 3.72029
  Sterimol/B4: 7.03902  Sterimol/L: 18.4616 
 
 Surface and Volume Properties
  Accessible surface: 575.093  Positive charged surface: 286.958  Negative charged surface: 288.134  Volume: 307.5
  Hydrophobic surface: 444.74  Hydrophilic surface: 130.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.