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IBS-ZINC00500193

 MMsINC code: MMs01740813
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(Oc1ccccc1)(=O)(=NC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N2O4S/c1-14-20(18,19-12-5-3-2-4-6-12)13-9-7-11(8-10-13)15(16)17/h2-10H,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=94.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -4.01322  SlogP: 3.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960093  Sterimol/B1: 2.14712  Sterimol/B2: 2.57389  Sterimol/B3: 4.71673
  Sterimol/B4: 6.10005  Sterimol/L: 15.9001 
 
 Surface and Volume Properties
  Accessible surface: 488.088  Positive charged surface: 247.607  Negative charged surface: 240.481  Volume: 250.875
  Hydrophobic surface: 357.776  Hydrophilic surface: 130.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.