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ENAMINE-ZINC03332875

 MMsINC code: MMs01377863
Type: Neutral
Formula: C13H20N4O2S
SMILES:   S(CC(=O)NC(=O)NC(C)C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C13H20N4O2S/c1-7(2)14-12(19)17-11(18)6-20-13-15-9(4)8(3)10(5)16-13/h7H,6H2,1-5H3,(H2,14,17,18,19)

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Potential Energy
Epot(MMFF94)=21.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -3.75365  SlogP: 1.72816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197494  Sterimol/B1: 3.20274  Sterimol/B2: 3.36506  Sterimol/B3: 3.452
  Sterimol/B4: 5.37747  Sterimol/L: 18.1206 
 
 Surface and Volume Properties
  Accessible surface: 572.772  Positive charged surface: 372.47  Negative charged surface: 200.303  Volume: 284.375
  Hydrophobic surface: 370.859  Hydrophilic surface: 201.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.