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ENAMINE-ZINC02543622

 MMsINC code: MMs01251757
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1ccc(NC=C2C(=O)CC(CC2=O)(C)C)c1C(OC)=O
InChI:   InChI=1/C15H17NO4S/c1-15(2)6-11(17)9(12(18)7-15)8-16-10-4-5-21-13(10)14(19)20-3/h4-5,8,16H,6-7H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -3.45949  SlogP: 2.7887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504182  Sterimol/B1: 2.02365  Sterimol/B2: 4.28076  Sterimol/B3: 4.81884
  Sterimol/B4: 6.08463  Sterimol/L: 14.8857 
 
 Surface and Volume Properties
  Accessible surface: 526.558  Positive charged surface: 302.576  Negative charged surface: 223.982  Volume: 281.25
  Hydrophobic surface: 398.625  Hydrophilic surface: 127.933
 
 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: no related molecules available.