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ENAMINE-ZINC05786981

 MMsINC code: MMs01638569
Type: Neutral
Formula: C15H20N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(OCC(C)C)=O
InChI:   InChI=1/C15H20N2O3S/c1-8(2)7-20-14(18)12-10(4)16-15(19)17-13(12)11-6-5-9(3)21-11/h5-6,8,13H,7H2,1-4H3,(H2,16,17,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=25.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -3.36837  SlogP: 2.97912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189723  Sterimol/B1: 2.07265  Sterimol/B2: 2.48201  Sterimol/B3: 4.84174
  Sterimol/B4: 9.63956  Sterimol/L: 13.7295 
 
 Surface and Volume Properties
  Accessible surface: 529.92  Positive charged surface: 327.156  Negative charged surface: 202.763  Volume: 289.625
  Hydrophobic surface: 372.888  Hydrophilic surface: 157.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.