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CHEMSTAR-ZINC02776250

 MMsINC code: MMs01082270
Type: Ionized
Formula: C15H9N2O3S-
SMILES:   s1cccc1\C=C(/C(=O)Nc1ccccc1C(=O)[O-])\C#N
InChI:   InChI=1/C15H10N2O3S/c16-9-10(8-11-4-3-7-21-11)14(18)17-13-6-2-1-5-12(13)15(19)20/h1-8H,(H,17,18)(H,19,20)/p-1/b10-8+

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Potential Energy
Epot(MMFF94)=28.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -4.28417  SlogP: 1.65728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468243  Sterimol/B1: 3.5718  Sterimol/B2: 3.77186  Sterimol/B3: 4.26368
  Sterimol/B4: 5.54518  Sterimol/L: 16.0455 
 
 Surface and Volume Properties
  Accessible surface: 503.541  Positive charged surface: 198.349  Negative charged surface: 305.192  Volume: 262.375
  Hydrophobic surface: 343.084  Hydrophilic surface: 160.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01082269
CHEMSTAR-ZINC02776250