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PUBCHEM-ZINC03127112

 MMsINC code: MMs02997827
Type: Neutral
Formula: C17H13N3O3S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C17H13N3O3S/c21-16(19-13-6-2-7-14(10-13)20(22)23)11-24-15-8-1-4-12-5-3-9-18-17(12)15/h1-10H,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=114.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -5.78148  SlogP: 3.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133861  Sterimol/B1: 2.50035  Sterimol/B2: 2.54984  Sterimol/B3: 3.41621
  Sterimol/B4: 7.22285  Sterimol/L: 18.9425 
 
 Surface and Volume Properties
  Accessible surface: 569.821  Positive charged surface: 287.905  Negative charged surface: 276.38  Volume: 299.5
  Hydrophobic surface: 399.379  Hydrophilic surface: 170.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.