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ASINEX-ZINC00182970

 MMsINC code: MMs00086879
Type: Neutral
Formula: C14H18N2O3S
SMILES:   s1cc(cc1)C1NC(=O)N(C)C(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C14H18N2O3S/c1-8(2)19-13(17)11-9(3)16(4)14(18)15-12(11)10-5-6-20-7-10/h5-8,12H,1-4H3,(H,15,18)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -2.71974  SlogP: 2.7653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112627  Sterimol/B1: 2.24556  Sterimol/B2: 3.19282  Sterimol/B3: 4.12791
  Sterimol/B4: 8.0325  Sterimol/L: 13.0494 
 
 Surface and Volume Properties
  Accessible surface: 490.416  Positive charged surface: 298.737  Negative charged surface: 191.679  Volume: 272.875
  Hydrophobic surface: 374.178  Hydrophilic surface: 116.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.