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PUBCHEM-ZINC04509542

 MMsINC code: MMs03126889
Type: Neutral
Formula: C15H26N4O2S
SMILES:   s1c(cnc1NC(=O)CN(C(CC)C)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C15H26N4O2S/c1-7-10(2)19(14(21)18-15(4,5)6)9-12(20)17-13-16-8-11(3)22-13/h8,10H,7,9H2,1-6H3,(H,18,21)(H,16,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.465 g/mol  logS: -3.11735  SlogP: 2.99862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109082  Sterimol/B1: 2.34295  Sterimol/B2: 3.28281  Sterimol/B3: 4.95004
  Sterimol/B4: 8.59781  Sterimol/L: 16.2173 
 
 Surface and Volume Properties
  Accessible surface: 591.061  Positive charged surface: 395.386  Negative charged surface: 195.675  Volume: 321.75
  Hydrophobic surface: 436.247  Hydrophilic surface: 154.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.