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NCID-ZINC01699595

 MMsINC code: MMs02329596
Type: Neutral
Formula: C15H26N5S+
SMILES:   S(C)c1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C
InChI:   InChI=1/C15H25N5S/c1-5-19(6-2)9-7-8-12(3)20-11-18-13-14(20)16-10-17-15(13)21-4/h10-12H,5-9H2,1-4H3/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=34.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.474 g/mol  logS: -3.95728  SlogP: 1.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558934  Sterimol/B1: 3.05771  Sterimol/B2: 3.28782  Sterimol/B3: 4.50644
  Sterimol/B4: 5.98552  Sterimol/L: 18.4376 
 
 Surface and Volume Properties
  Accessible surface: 598.603  Positive charged surface: 443.931  Negative charged surface: 154.672  Volume: 323.25
  Hydrophobic surface: 399.088  Hydrophilic surface: 199.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02329597
NCID-ZINC01699595