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CHEMBRIDGE-ZINC00290728

 MMsINC code: MMs00602058
Type: Neutral
Formula: C11H9N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C11H9N3O3S/c1-7-6-12-11(18-7)13-10(15)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3,(H,12,13,15)

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Potential Energy
Epot(MMFF94)=61.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -3.92986  SlogP: 2.61202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00348812  Sterimol/B1: 2.19114  Sterimol/B2: 2.51201  Sterimol/B3: 3.2581
  Sterimol/B4: 4.34701  Sterimol/L: 16.4042 
 
 Surface and Volume Properties
  Accessible surface: 462.792  Positive charged surface: 219.354  Negative charged surface: 243.438  Volume: 220.875
  Hydrophobic surface: 318.84  Hydrophilic surface: 143.952
 
 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.