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CHEMBRIDGE-ZINC01749522

 MMsINC code: MMs00695444
Type: Neutral
Formula: C15H23N4S+
SMILES:   s1c2CCCCc2c2c1ncnc2NCCC[NH+](C)C
InChI:   InChI=1/C15H22N4S/c1-19(2)9-5-8-16-14-13-11-6-3-4-7-12(11)20-15(13)18-10-17-14/h10H,3-9H2,1-2H3,(H,16,17,18)/p+1

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Potential Energy
Epot(MMFF94)=18.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.443 g/mol  logS: -3.82447  SlogP: 1.51654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345509  Sterimol/B1: 2.3374  Sterimol/B2: 3.17239  Sterimol/B3: 4.04548
  Sterimol/B4: 8.14701  Sterimol/L: 15.9543 
 
 Surface and Volume Properties
  Accessible surface: 556.425  Positive charged surface: 457.853  Negative charged surface: 93.1646  Volume: 296.25
  Hydrophobic surface: 417.945  Hydrophilic surface: 138.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00695445
CHEMBRIDGE-ZINC01749522