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NCID-ZINC01559308

 MMsINC code: MMs02222124
Type: Neutral
Formula: C13H12N2O4S2
SMILES:   S(=O)(=O)(NC(=O)NC(=S)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C13H12N2O4S2/c1-9-4-6-10(7-5-9)21(17,18)15-13(16)14-12(20)11-3-2-8-19-11/h2-8H,1H3,(H2,14,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.381 g/mol  logS: -5.28526  SlogP: 1.95162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916852  Sterimol/B1: 2.35103  Sterimol/B2: 3.42601  Sterimol/B3: 4.60258
  Sterimol/B4: 7.61584  Sterimol/L: 16.141 
 
 Surface and Volume Properties
  Accessible surface: 531.048  Positive charged surface: 243.462  Negative charged surface: 287.586  Volume: 268.5
  Hydrophobic surface: 344.823  Hydrophilic surface: 186.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.