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ENAMINE-ZINC03523646

 MMsINC code: MMs01490432
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(=O)NC(C)(C)C)=O
InChI:   InChI=1/C13H18N2O4S/c1-8-5-6-20-10(8)11(17)19-7-9(16)14-12(18)15-13(2,3)4/h5-6H,7H2,1-4H3,(H2,14,15,16,18)

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Potential Energy
Epot(MMFF94)=44.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -3.11648  SlogP: 1.83762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255807  Sterimol/B1: 2.07434  Sterimol/B2: 3.62312  Sterimol/B3: 3.62571
  Sterimol/B4: 6.11715  Sterimol/L: 17.9477 
 
 Surface and Volume Properties
  Accessible surface: 556.977  Positive charged surface: 333.527  Negative charged surface: 223.449  Volume: 275.375
  Hydrophobic surface: 383.301  Hydrophilic surface: 173.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.