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NCID-ZINC01862707

 MMsINC code: MMs02374251
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(CCCOCN1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C15H18N2O3S/c1-12-10-17(15(19)16-14(12)18)11-20-8-5-9-21-13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=12.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -3.18966  SlogP: 2.5985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591218  Sterimol/B1: 1.97746  Sterimol/B2: 3.37581  Sterimol/B3: 3.97446
  Sterimol/B4: 7.24643  Sterimol/L: 16.3838 
 
 Surface and Volume Properties
  Accessible surface: 567.96  Positive charged surface: 342.756  Negative charged surface: 225.204  Volume: 286.875
  Hydrophobic surface: 397.352  Hydrophilic surface: 170.608
 
 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.