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PUBCHEM-ZINC05209154

 MMsINC code: MMs03224073
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(=O)(Nc1ccccc1)(=NC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H13N3O3S/c1-14-20(19,15-11-5-3-2-4-6-11)13-9-7-12(8-10-13)16(17)18/h2-10H,1H3,(H,14,15,19)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.57773  SlogP: 3.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571164  Sterimol/B1: 2.12034  Sterimol/B2: 2.66578  Sterimol/B3: 3.67122
  Sterimol/B4: 6.93999  Sterimol/L: 16.0819 
 
 Surface and Volume Properties
  Accessible surface: 502.098  Positive charged surface: 246.437  Negative charged surface: 255.662  Volume: 253.875
  Hydrophobic surface: 356.414  Hydrophilic surface: 145.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.