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NCID-ZINC00261097

 MMsINC code: MMs02213868
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C12H10N2O4S/c15-14(16)11-6-4-5-10(9-11)13-19(17,18)12-7-2-1-3-8-12/h1-9,13H

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Potential Energy
Epot(MMFF94)=50.8789 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: 0.270944  Sterimol/B1: 2.43033  Sterimol/B2: 3.45178  Sterimol/B3: 4.66126
  Sterimol/B4: 6.44761  Sterimol/L: 11.9476 
 
 Surface and Volume Properties
  Accessible surface: 454.362  Positive charged surface: 189.213  Negative charged surface: 265.149  Volume: 229.375
  Hydrophobic surface: 293.705  Hydrophilic surface: 160.657
 
 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.