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CHEMBRIDGE-ZINC00084259

 MMsINC code: MMs00586867
Type: Neutral
Formula: C14H13N3O3S
SMILES:   S(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cccnc1
InChI:   InChI=1/C14H13N3O3S/c1-2-21-13-6-5-10(8-12(13)17(19)20)14(18)16-11-4-3-7-15-9-11/h3-9H,2H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=106.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.342 g/mol  logS: -4.23557  SlogP: 3.3541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127077  Sterimol/B1: 2.5108  Sterimol/B2: 2.72045  Sterimol/B3: 2.7604
  Sterimol/B4: 7.23804  Sterimol/L: 17.2415 
 
 Surface and Volume Properties
  Accessible surface: 525.944  Positive charged surface: 299.749  Negative charged surface: 226.194  Volume: 266.25
  Hydrophobic surface: 351.746  Hydrophilic surface: 174.198
 
 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.