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PUBCHEM-ZINC06426260

 MMsINC code: MMs03725818
Type: Neutral
Formula: C15H27N5O2S
SMILES:   s1cc(nc1NC(=O)CCCCCN)C(=O)NCCCN(C)C
InChI:   InChI=1/C15H27N5O2S/c1-20(2)10-6-9-17-14(22)12-11-23-15(18-12)19-13(21)7-4-3-5-8-16/h11H,3-10,16H2,1-2H3,(H,17,22)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=27.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.48 g/mol  logS: -1.63564  SlogP: 1.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113569  Sterimol/B1: 2.35378  Sterimol/B2: 2.5196  Sterimol/B3: 3.85573
  Sterimol/B4: 8.4131  Sterimol/L: 23.1034 
 
 Surface and Volume Properties
  Accessible surface: 677.403  Positive charged surface: 534.236  Negative charged surface: 143.167  Volume: 336.625
  Hydrophobic surface: 488.358  Hydrophilic surface: 189.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03725819
PUBCHEM-ZINC06426260