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NANOSIN-ZINC04130682

 MMsINC code: MMs02204172
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H10N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h1-9,13H

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Potential Energy
Epot(MMFF94)=50.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.83695  SlogP: 2.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242714  Sterimol/B1: 2.78526  Sterimol/B2: 3.56308  Sterimol/B3: 4.67671
  Sterimol/B4: 6.25776  Sterimol/L: 12.5468 
 
 Surface and Volume Properties
  Accessible surface: 456.341  Positive charged surface: 193.861  Negative charged surface: 262.48  Volume: 230.375
  Hydrophobic surface: 293.255  Hydrophilic surface: 163.086
 
 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.