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CHEMBRIDGE-ZINC00365835

 MMsINC code: MMs00610462
Type: Neutral
Formula: C14H18N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C14H18N2O3S/c1-5-19-13(17)11-9(3)16(4)14(18)15-12(11)10-7-6-8(2)20-10/h6-7,12H,5H2,1-4H3,(H,15,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=33.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -2.85884  SlogP: 2.68522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155631  Sterimol/B1: 2.46286  Sterimol/B2: 3.25313  Sterimol/B3: 4.19957
  Sterimol/B4: 8.51878  Sterimol/L: 12.3694 
 
 Surface and Volume Properties
  Accessible surface: 504.706  Positive charged surface: 335.113  Negative charged surface: 169.593  Volume: 273.25
  Hydrophobic surface: 397.976  Hydrophilic surface: 106.73
 
 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.