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ASINEX-ZINC00834562

 MMsINC code: MMs00186321
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1SCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C17H15N3O3S2/c1-11(12-5-3-2-4-6-12)18-16(21)10-24-17-19-14-8-7-13(20(22)23)9-15(14)25-17/h2-9,11H,10H2,1H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -6.75104  SlogP: 4.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268997  Sterimol/B1: 2.29434  Sterimol/B2: 2.86574  Sterimol/B3: 4.76594
  Sterimol/B4: 6.5637  Sterimol/L: 19.8619 
 
 Surface and Volume Properties
  Accessible surface: 626.967  Positive charged surface: 288.82  Negative charged surface: 338.146  Volume: 325.5
  Hydrophobic surface: 430.277  Hydrophilic surface: 196.69
 
 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.