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NIH-ZINC00621364

 MMsINC code: MMs02522132
Type: Neutral
Formula: C15H11NO4S
SMILES:   S(=O)(=O)(\C(=C/c1cc(O)c(O)cc1)\C#N)c1ccccc1
InChI:   InChI=1/C15H11NO4S/c16-10-13(8-11-6-7-14(17)15(18)9-11)21(19,20)12-4-2-1-3-5-12/h1-9,17-18H/b13-8+

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Potential Energy
Epot(MMFF94)=76.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.322 g/mol  logS: -3.51831  SlogP: 2.43618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082199  Sterimol/B1: 2.21271  Sterimol/B2: 3.85236  Sterimol/B3: 4.47665
  Sterimol/B4: 5.6266  Sterimol/L: 15.1243 
 
 Surface and Volume Properties
  Accessible surface: 505.845  Positive charged surface: 240.89  Negative charged surface: 264.954  Volume: 261.25
  Hydrophobic surface: 304.315  Hydrophilic surface: 201.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.