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PUBCHEM-ZINC06024065

 MMsINC code: MMs03498829
Type: Neutral
Formula: C14H10N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1ccccc1C(O)=O
InChI:   InChI=1/C14H10N2O4S/c15-9-10-5-1-3-7-12(10)16-21(19,20)13-8-4-2-6-11(13)14(17)18/h1-8,16H,(H,17,18)

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Potential Energy
Epot(MMFF94)=57.0771 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: 0.323785  Sterimol/B1: 2.59592  Sterimol/B2: 4.16149  Sterimol/B3: 5.71789
  Sterimol/B4: 6.28147  Sterimol/L: 10.7285 
 
 Surface and Volume Properties
  Accessible surface: 459.971  Positive charged surface: 223.168  Negative charged surface: 236.803  Volume: 254.75
  Hydrophobic surface: 276.576  Hydrophilic surface: 183.395
 
 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


MMs03498830
PUBCHEM-ZINC06024065