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OTAVA-ZINC00074779

 MMsINC code: MMs02553824
Type: Neutral
Formula: C14H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccccc1C#N
InChI:   InChI=1/C14H10N2O4S/c15-9-10-5-1-4-8-13(10)21(19,20)16-12-7-3-2-6-11(12)14(17)18/h1-8,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=44.1289 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: 0.326092  Sterimol/B1: 2.37316  Sterimol/B2: 4.75923  Sterimol/B3: 5.57941
  Sterimol/B4: 6.30339  Sterimol/L: 10.5802 
 
 Surface and Volume Properties
  Accessible surface: 465.358  Positive charged surface: 227.806  Negative charged surface: 237.552  Volume: 252.375
  Hydrophobic surface: 277.036  Hydrophilic surface: 188.322
 
 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


MMs02553825
OTAVA-ZINC00074779