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CHEMBRIDGE-ZINC03901448

 MMsINC code: MMs00757131
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(OCCCc1ccccc1)=O
InChI:   InChI=1/C19H20N2O3S/c1-13-16(17(21-19(23)20-13)15-10-6-12-25-15)18(22)24-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12,17H,5,9,11H2,1H3,(H2,20,21,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.35537  SlogP: 3.64747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077345  Sterimol/B1: 2.30949  Sterimol/B2: 2.94306  Sterimol/B3: 4.64335
  Sterimol/B4: 7.87081  Sterimol/L: 17.1138 
 
 Surface and Volume Properties
  Accessible surface: 595.573  Positive charged surface: 346.154  Negative charged surface: 249.418  Volume: 334.125
  Hydrophobic surface: 478.929  Hydrophilic surface: 116.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.