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ENAMINE-ZINC03365690

MMsINC code: MMs01398398

Type: Neutral
Formula: C12H16N2O4S
SMILES:   s1c(C)c(C)c(C(OC(C(=O)N)C)=O)c1NC(=O)C
InChI:   InChI=1/C12H16N2O4S/c1-5-7(3)19-11(14-8(4)15)9(5)12(17)18-6(2)10(13)16/h6H,1-4H3,(H2,13,16)(H,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.0207  SlogP: 1.35394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689672  Sterimol/B1: 2.16417  Sterimol/B2: 3.34094  Sterimol/B3: 3.90377
  Sterimol/B4: 9.49745  Sterimol/L: 13.4046 
 
 Surface and Volume Properties
  Accessible surface: 513.569  Positive charged surface: 290.257  Negative charged surface: 223.312  Volume: 255.625
  Hydrophobic surface: 321.211  Hydrophilic surface: 192.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.