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ENAMINE-ZINC03523054

 MMsINC code: MMs01490066
Type: Neutral
Formula: C14H18N2O2S
SMILES:   S(CC(=O)NC(=O)NCC=C)c1cc(ccc1C)C
InChI:   InChI=1/C14H18N2O2S/c1-4-7-15-14(18)16-13(17)9-19-12-8-10(2)5-6-11(12)3/h4-6,8H,1,7,9H2,2-3H3,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=34.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -3.938  SlogP: 2.40734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129723  Sterimol/B1: 1.969  Sterimol/B2: 2.64266  Sterimol/B3: 2.8534
  Sterimol/B4: 7.75176  Sterimol/L: 17.9635 
 
 Surface and Volume Properties
  Accessible surface: 554.829  Positive charged surface: 335.12  Negative charged surface: 219.709  Volume: 272.5
  Hydrophobic surface: 367.18  Hydrophilic surface: 187.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.