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IBS-ZINC02334327

 MMsINC code: MMs01835428
Type: Neutral
Formula: C13H24N6O2S
SMILES:   s1cc(nc1N)C(CCC(C)C)(CCC(=O)NN)C(=O)NN
InChI:   InChI=1/C13H24N6O2S/c1-8(2)3-5-13(11(21)19-16,6-4-10(20)18-15)9-7-22-12(14)17-9/h7-8H,3-6,15-16H2,1-2H3,(H2,14,17)(H,18,20)(H,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=96.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.441 g/mol  logS: -3.50296  SlogP: 0.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37097  Sterimol/B1: 2.98892  Sterimol/B2: 3.58533  Sterimol/B3: 6.72317
  Sterimol/B4: 7.53216  Sterimol/L: 12.3483 
 
 Surface and Volume Properties
  Accessible surface: 578.526  Positive charged surface: 378.08  Negative charged surface: 200.447  Volume: 304.75
  Hydrophobic surface: 218.15  Hydrophilic surface: 360.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.