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ENAMINE-ZINC06623387

 MMsINC code: MMs01687041
Type: Ionized
Formula: C14H9N2O4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C#N
InChI:   InChI=1/C14H10N2O4S/c15-9-10-2-1-3-13(8-10)21(19,20)16-12-6-4-11(5-7-12)14(17)18/h1-8,16H,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=32.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.6275  SlogP: 0.722584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315149  Sterimol/B1: 2.49175  Sterimol/B2: 5.46405  Sterimol/B3: 5.47675
  Sterimol/B4: 5.87334  Sterimol/L: 11.4403 
 
 Surface and Volume Properties
  Accessible surface: 486.247  Positive charged surface: 203.325  Negative charged surface: 282.922  Volume: 255.625
  Hydrophobic surface: 233.732  Hydrophilic surface: 252.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01687040
ENAMINE-ZINC06623387