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ENAMINE-ZINC02621237

 MMsINC code: MMs01255515
Type: Neutral
Formula: C14H22N4O2S
SMILES:   S(CC(=O)NC(=O)NC(C)(C)C)c1nc(C)c(C)c(n1)C
InChI:   InChI=1/C14H22N4O2S/c1-8-9(2)15-13(16-10(8)3)21-7-11(19)17-12(20)18-14(4,5)6/h7H2,1-6H3,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=37.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -4.08086  SlogP: 2.11826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228129  Sterimol/B1: 3.52804  Sterimol/B2: 3.61901  Sterimol/B3: 3.62959
  Sterimol/B4: 5.34005  Sterimol/L: 18.1535 
 
 Surface and Volume Properties
  Accessible surface: 587.1  Positive charged surface: 385.433  Negative charged surface: 201.667  Volume: 301.25
  Hydrophobic surface: 387.526  Hydrophilic surface: 199.574
 
 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.