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ENAMINE-ZINC06623387

 MMsINC code: MMs01687040
Type: Neutral
Formula: C14H10N2O4S
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)

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Potential Energy
Epot(MMFF94)=40.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.31 g/mol  logS: -3.36705  SlogP: 2.05728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160932  Sterimol/B1: 2.79984  Sterimol/B2: 4.76911  Sterimol/B3: 5.29677
  Sterimol/B4: 5.55672  Sterimol/L: 13.2669 
 
 Surface and Volume Properties
  Accessible surface: 489.887  Positive charged surface: 242.495  Negative charged surface: 247.392  Volume: 256.625
  Hydrophobic surface: 232.624  Hydrophilic surface: 257.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01687041
ENAMINE-ZINC06623387