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ENAMINE-ZINC06623301

 MMsINC code: MMs01686956
Type: Neutral
Formula: C15H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C(O)=O)c1cc(ccc1)C#N
InChI:   InChI=1/C15H12N2O4S/c1-10-5-6-12(15(18)19)8-14(10)17-22(20,21)13-4-2-3-11(7-13)9-16/h2-8,17H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=49.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.337 g/mol  logS: -3.52752  SlogP: 2.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27862  Sterimol/B1: 2.28606  Sterimol/B2: 2.68437  Sterimol/B3: 5.66963
  Sterimol/B4: 9.34984  Sterimol/L: 11.9514 
 
 Surface and Volume Properties
  Accessible surface: 509.584  Positive charged surface: 242.692  Negative charged surface: 266.892  Volume: 272.875
  Hydrophobic surface: 271.059  Hydrophilic surface: 238.525
 
 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


MMs01686957
ENAMINE-ZINC06623301