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CHEMBLOCK-ZINC01068454

 MMsINC code: MMs00513039
Type: Neutral
Formula: C14H18N2O3S
SMILES:   s1c(C)c(cc1C)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C14H18N2O3S/c1-5-19-13(17)11-8(3)15-14(18)16-12(11)10-6-7(2)20-9(10)4/h6,12H,5H2,1-4H3,(H2,15,16,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.1253  SlogP: 2.65144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390097  Sterimol/B1: 2.43635  Sterimol/B2: 3.2881  Sterimol/B3: 6.75152
  Sterimol/B4: 7.27076  Sterimol/L: 11.8072 
 
 Surface and Volume Properties
  Accessible surface: 499.619  Positive charged surface: 301.941  Negative charged surface: 197.679  Volume: 273.375
  Hydrophobic surface: 369.589  Hydrophilic surface: 130.03
 
 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.