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IFLAB-ZINC04275788

 MMsINC code: MMs02034451
Type: Neutral
Formula: C13H18N2O4S
SMILES:   s1ccc(C(=O)NC(OCC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C13H18N2O4S/c1-5-19-12(18)14-9(16)8-6-7-20-10(8)15-11(17)13(2,3)4/h6-7H,5H2,1-4H3,(H,15,17)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=31.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -3.10212  SlogP: 2.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366655  Sterimol/B1: 3.01362  Sterimol/B2: 3.62103  Sterimol/B3: 3.62744
  Sterimol/B4: 7.55308  Sterimol/L: 16.5212 
 
 Surface and Volume Properties
  Accessible surface: 540.966  Positive charged surface: 327.057  Negative charged surface: 213.909  Volume: 272.625
  Hydrophobic surface: 366.857  Hydrophilic surface: 174.109
 
 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.