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PUBCHEM-ZINC04406045

 MMsINC code: MMs03119411
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CCC(C)C)C(=O)N(C)C)C
InChI:   InChI=1/C14H24N4O2S/c1-10(2)6-7-18(14(20)17(4)5)9-12(19)16-13-15-8-11(3)21-13/h8,10H,6-7,9H2,1-5H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=125.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -2.73296  SlogP: 2.41972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783156  Sterimol/B1: 2.55437  Sterimol/B2: 3.37034  Sterimol/B3: 3.85329
  Sterimol/B4: 7.90084  Sterimol/L: 16.7732 
 
 Surface and Volume Properties
  Accessible surface: 578.807  Positive charged surface: 422.95  Negative charged surface: 155.857  Volume: 305
  Hydrophobic surface: 460.983  Hydrophilic surface: 117.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.