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PUBCHEM-ZINC06616413

 MMsINC code: MMs03821668
Type: Neutral
Formula: C15H26N4O2S
SMILES:   s1cc(nc1C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C15H26N4O2S/c1-8(2)5-10(16)15-19-12(7-22-15)14(21)18-11(13(17)20)6-9(3)4/h7-11H,5-6,16H2,1-4H3,(H2,17,20)(H,18,21)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.465 g/mol  logS: -3.4477  SlogP: 1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125211  Sterimol/B1: 2.98764  Sterimol/B2: 3.58392  Sterimol/B3: 5.24858
  Sterimol/B4: 7.06018  Sterimol/L: 15.775 
 
 Surface and Volume Properties
  Accessible surface: 611.55  Positive charged surface: 388.667  Negative charged surface: 222.883  Volume: 322.5
  Hydrophobic surface: 349.391  Hydrophilic surface: 262.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.