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IBS-ZINC02207998

 MMsINC code: MMs01803139
Type: Neutral
Formula: C13H24N6O2S
SMILES:   s1cc(nc1N)C(CC(C)(C)C)(CCC(=O)NN)C(=O)NN
InChI:   InChI=1/C13H24N6O2S/c1-12(2,3)7-13(10(21)19-16,5-4-9(20)18-15)8-6-22-11(14)17-8/h6H,4-5,7,15-16H2,1-3H3,(H2,14,17)(H,18,20)(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=199.462 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: 0.265759  Sterimol/B1: 3.88841  Sterimol/B2: 4.24876  Sterimol/B3: 5.52417
  Sterimol/B4: 6.20589  Sterimol/L: 14.2463 
 
 Surface and Volume Properties
  Accessible surface: 538.053  Positive charged surface: 359.069  Negative charged surface: 178.985  Volume: 296.625
  Hydrophobic surface: 206.356  Hydrophilic surface: 331.697
 
 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.