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ENAMINE-ZINC00502574

 MMsINC code: MMs01231856
Type: Neutral
Formula: C15H23NO3S
SMILES:   s1cc(CC(C)C)c(C(OCC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C15H23NO3S/c1-6-19-15(18)12-11(7-9(2)3)8-20-14(12)16-13(17)10(4)5/h8-10H,6-7H2,1-5H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=53.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.419 g/mol  logS: -4.37795  SlogP: 3.71777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935991  Sterimol/B1: 2.41364  Sterimol/B2: 2.84733  Sterimol/B3: 4.21344
  Sterimol/B4: 9.10569  Sterimol/L: 15.0936 
 
 Surface and Volume Properties
  Accessible surface: 569.109  Positive charged surface: 370.22  Negative charged surface: 198.889  Volume: 298.75
  Hydrophobic surface: 414.027  Hydrophilic surface: 155.082
 
 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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Ions/Tautomers related molecules: no related molecules available.