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ENAMINE-ZINC06786664

 MMsINC code: MMs01696727
Type: Neutral
Formula: C17H13NO4S
SMILES:   S\1\C(=C/c2ccccc2OC)\C(=O)N/C/1=C/C(=O)c1occc1
InChI:   InChI=1/C17H13NO4S/c1-21-13-6-3-2-5-11(13)9-15-17(20)18-16(23-15)10-12(19)14-7-4-8-22-14/h2-10H,1H3,(H,18,20)/b15-9-,16-10+

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Potential Energy
Epot(MMFF94)=92.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.36 g/mol  logS: -5.17592  SlogP: 3.2164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104247  Sterimol/B1: 2.36593  Sterimol/B2: 3.35576  Sterimol/B3: 3.69484
  Sterimol/B4: 6.17043  Sterimol/L: 18.5419 
 
 Surface and Volume Properties
  Accessible surface: 559.52  Positive charged surface: 306.803  Negative charged surface: 252.717  Volume: 292.5
  Hydrophobic surface: 422.603  Hydrophilic surface: 136.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01696728
ENAMINE-ZINC06786664