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MAYBRIDGE-ZINC04336855

 MMsINC code: MMs02168968
Type: Neutral
Formula: C16H18N2O7S
SMILES:   S(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H18N2O7S/c1-10-8-18(16(21)17-15(10)20)14-7-12(13(9-19)24-14)25-26(22,23)11-5-3-2-4-6-11/h2-6,8,12-14,19H,7,9H2,1H3,(H,17,20,21)/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=43.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.393 g/mol  logS: -2.68504  SlogP: 0.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126053  Sterimol/B1: 4.35514  Sterimol/B2: 4.45136  Sterimol/B3: 4.50402
  Sterimol/B4: 5.44429  Sterimol/L: 16.5884 
 
 Surface and Volume Properties
  Accessible surface: 576.844  Positive charged surface: 324.809  Negative charged surface: 252.035  Volume: 317.625
  Hydrophobic surface: 352.432  Hydrophilic surface: 224.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.