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PUBCHEM-ZINC05199838

 MMsINC code: MMs03223483
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-/m1/s1

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Potential Energy
Epot(MMFF94)=72.9614 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: 0.0893459  Sterimol/B1: 2.53606  Sterimol/B2: 2.72702  Sterimol/B3: 4.89563
  Sterimol/B4: 5.19077  Sterimol/L: 16.0939 
 
 Surface and Volume Properties
  Accessible surface: 485.742  Positive charged surface: 240.223  Negative charged surface: 245.519  Volume: 255.125
  Hydrophobic surface: 331.739  Hydrophilic surface: 154.003
 
 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.