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ENAMINE-ZINC03560285

 MMsINC code: MMs01508585
Type: Neutral
Formula: C15H9FN2O4S
SMILES:   S(=O)(=O)(\C(=C\c1ccc([N+](=O)[O-])cc1)\C#N)c1ccc(F)cc1
InChI:   InChI=1/C15H9FN2O4S/c16-12-3-7-14(8-4-12)23(21,22)15(10-17)9-11-1-5-13(6-2-11)18(19)20/h1-9H/b15-9+

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Potential Energy
Epot(MMFF94)=83.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.311 g/mol  logS: -5.32742  SlogP: 3.07228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957285  Sterimol/B1: 3.75011  Sterimol/B2: 4.23256  Sterimol/B3: 4.33645
  Sterimol/B4: 5.27174  Sterimol/L: 15.6756 
 
 Surface and Volume Properties
  Accessible surface: 516.938  Positive charged surface: 184.086  Negative charged surface: 332.852  Volume: 270.375
  Hydrophobic surface: 330.215  Hydrophilic surface: 186.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.