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PUBCHEM-ZINC06891184

 MMsINC code: MMs03891980
Type: Neutral
Formula: C15H26N4OS
SMILES:   s1cc(nc1C(N)CCC)C(=O)N(C)C1CCN(CC1)C
InChI:   InChI=1/C15H26N4OS/c1-4-5-12(16)14-17-13(10-21-14)15(20)19(3)11-6-8-18(2)9-7-11/h10-12H,4-9,16H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.466 g/mol  logS: -1.43878  SlogP: 2.2047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599851  Sterimol/B1: 2.16664  Sterimol/B2: 2.82215  Sterimol/B3: 4.2009
  Sterimol/B4: 7.37385  Sterimol/L: 17.1087 
 
 Surface and Volume Properties
  Accessible surface: 579.432  Positive charged surface: 440.626  Negative charged surface: 138.806  Volume: 311.375
  Hydrophobic surface: 473.446  Hydrophilic surface: 105.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03891981
PUBCHEM-ZINC06891184