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IBS-ZINC05501523

 MMsINC code: MMs01954296
Type: Neutral
Formula: C15H12N2O3S4
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(NS(=O)(=O)c2ccc(cc2)C)C1=S
InChI:   InChI=1/C15H12N2O3S4/c1-10-4-6-12(7-5-10)24(19,20)16-17-14(18)13(23-15(17)21)9-11-3-2-8-22-11/h2-9,16H,1H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.536 g/mol  logS: -6.54542  SlogP: 3.15122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580181  Sterimol/B1: 2.27539  Sterimol/B2: 3.44615  Sterimol/B3: 4.75904
  Sterimol/B4: 8.15913  Sterimol/L: 15.7269 
 
 Surface and Volume Properties
  Accessible surface: 564.955  Positive charged surface: 241.398  Negative charged surface: 323.557  Volume: 318.5
  Hydrophobic surface: 381.73  Hydrophilic surface: 183.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.