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PUBCHEM-ZINC06191813

 MMsINC code: MMs03591853
Type: Neutral
Formula: C13H11NO3S2
SMILES:   S1CCSC1=CC(=O)\C=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11NO3S2/c15-12(9-13-18-7-8-19-13)6-3-10-1-4-11(5-2-10)14(16)17/h1-6,9H,7-8H2/b6-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -5.74577  SlogP: 3.4985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579689  Sterimol/B1: 2.18454  Sterimol/B2: 3.93451  Sterimol/B3: 5.00173
  Sterimol/B4: 5.64378  Sterimol/L: 13.7177 
 
 Surface and Volume Properties
  Accessible surface: 485.601  Positive charged surface: 240.672  Negative charged surface: 244.929  Volume: 252
  Hydrophobic surface: 320.384  Hydrophilic surface: 165.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.