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ASINEX-ZINC04383943

 MMsINC code: MMs00328567
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(CC(O)=O)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C14H14N2O3S/c1-9-11(7-10-5-3-2-4-6-10)13(19)16-14(15-9)20-8-12(17)18/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)

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Potential Energy
Epot(MMFF94)=19.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.8554  SlogP: 1.80667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115597  Sterimol/B1: 2.15512  Sterimol/B2: 2.4148  Sterimol/B3: 5.31553
  Sterimol/B4: 6.36931  Sterimol/L: 15.3392 
 
 Surface and Volume Properties
  Accessible surface: 499.697  Positive charged surface: 288.321  Negative charged surface: 211.376  Volume: 260.125
  Hydrophobic surface: 294.679  Hydrophilic surface: 205.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00328568
ASINEX-ZINC04383943