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ENAMINE-ZINC06651649

 MMsINC code: MMs01692339
Type: Tautomer
Formula: C17H13NO3S
SMILES:   S\1\C(=C/c2cc(ccc2)C)\C(=O)N/C/1=C\C(=O)c1occc1
InChI:   InChI=1/C17H13NO3S/c1-11-4-2-5-12(8-11)9-15-17(20)18-16(22-15)10-13(19)14-6-3-7-21-14/h2-10H,1H3,(H,18,20)/b15-9-,16-10-

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Potential Energy
Epot(MMFF94)=84.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.361 g/mol  logS: -5.59946  SlogP: 3.51622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0126196  Sterimol/B1: 2.29758  Sterimol/B2: 3.36873  Sterimol/B3: 3.51451
  Sterimol/B4: 6.97833  Sterimol/L: 17.8573 
 
 Surface and Volume Properties
  Accessible surface: 553.114  Positive charged surface: 283.452  Negative charged surface: 269.663  Volume: 284.25
  Hydrophobic surface: 418.747  Hydrophilic surface: 134.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01692338
ENAMINE-ZINC06651649