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ENAMINE-ZINC06941472

 MMsINC code: MMs01715175
Type: Tautomer
Formula: C15H13NO5S
SMILES:   S\1\C(=C/c2cc3OCOc3cc2)\C(=O)N/C/1=C/C(OCC)=O
InChI:   InChI=1/C15H13NO5S/c1-2-19-14(17)7-13-16-15(18)12(22-13)6-9-3-4-10-11(5-9)21-8-20-10/h3-7H,2,8H2,1H3,(H,16,18)/b12-6+,13-7-

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Potential Energy
Epot(MMFF94)=71.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.337 g/mol  logS: -3.9652  SlogP: 2.0237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194952  Sterimol/B1: 2.91521  Sterimol/B2: 2.98773  Sterimol/B3: 3.67461
  Sterimol/B4: 4.77417  Sterimol/L: 18.5969 
 
 Surface and Volume Properties
  Accessible surface: 549.913  Positive charged surface: 344.317  Negative charged surface: 205.596  Volume: 274.625
  Hydrophobic surface: 340.093  Hydrophilic surface: 209.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01715174
ENAMINE-ZINC06941472