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NANOSIN-ZINC04716813

 MMsINC code: MMs02209464
Type: Neutral
Formula: C14H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)\C=C\c1ccccc1
InChI:   InChI=1/C14H12N2O4S/c17-16(18)14-8-6-13(7-9-14)15-21(19,20)11-10-12-4-2-1-3-5-12/h1-11,15H/b11-10+

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Potential Energy
Epot(MMFF94)=63.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.326 g/mol  logS: -4.05356  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187905  Sterimol/B1: 3.35362  Sterimol/B2: 3.90505  Sterimol/B3: 4.26262
  Sterimol/B4: 7.37645  Sterimol/L: 12.8557 
 
 Surface and Volume Properties
  Accessible surface: 514.541  Positive charged surface: 221.281  Negative charged surface: 293.26  Volume: 260.25
  Hydrophobic surface: 347.009  Hydrophilic surface: 167.532
 
 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.