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MAYBRIDGE-ZINC00094477

 MMsINC code: MMs02130801
Type: Neutral
Formula: C12H11N3O3S
SMILES:   s1c(ccc1[N+](=O)[O-])C1Nc2cc(OC)ccc2N1
InChI:   InChI=1/C12H11N3O3S/c1-18-7-2-3-8-9(6-7)14-12(13-8)10-4-5-11(19-10)15(16)17/h2-6,12-14H,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -3.73381  SlogP: 3.2966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791911  Sterimol/B1: 2.73659  Sterimol/B2: 3.66449  Sterimol/B3: 4.69825
  Sterimol/B4: 4.75653  Sterimol/L: 15.8644 
 
 Surface and Volume Properties
  Accessible surface: 480.111  Positive charged surface: 263.661  Negative charged surface: 216.449  Volume: 234.375
  Hydrophobic surface: 343.823  Hydrophilic surface: 136.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.