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CHEMBRIDGE-ZINC02815843

 MMsINC code: MMs00717973
Type: Neutral
Formula: C16H17NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N(CCCC)C1=O
InChI:   InChI=1/C16H17NO4S/c1-3-4-9-17-14(18)13(22-16(17)20)10-11-5-7-12(8-6-11)15(19)21-2/h5-8,10H,3-4,9H2,1-2H3/b13-10-

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Potential Energy
Epot(MMFF94)=55.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.4106  SlogP: 3.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259115  Sterimol/B1: 2.27657  Sterimol/B2: 4.47144  Sterimol/B3: 4.47251
  Sterimol/B4: 4.61377  Sterimol/L: 19.5444 
 
 Surface and Volume Properties
  Accessible surface: 573.096  Positive charged surface: 354.946  Negative charged surface: 218.151  Volume: 292.375
  Hydrophobic surface: 403.519  Hydrophilic surface: 169.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.