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PUBCHEM-ZINC05804726

 MMsINC code: MMs03392638
Type: Neutral
Formula: C17H25N4OS+
SMILES:   s1c2CCCCc2c2c1nc[n+](CCCN1CCOCC1)c2N
InChI:   InChI=1/C17H24N4OS/c18-16-15-13-4-1-2-5-14(13)23-17(15)19-12-21(16)7-3-6-20-8-10-22-11-9-20/h12,18H,1-11H2/p+1

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Potential Energy
Epot(MMFF94)=86.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.48 g/mol  logS: -3.93438  SlogP: 2.03344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781791  Sterimol/B1: 2.21291  Sterimol/B2: 3.48598  Sterimol/B3: 4.55023
  Sterimol/B4: 7.02689  Sterimol/L: 16.9347 
 
 Surface and Volume Properties
  Accessible surface: 582.474  Positive charged surface: 465.715  Negative charged surface: 111.088  Volume: 321.5
  Hydrophobic surface: 479.412  Hydrophilic surface: 103.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03392639
PUBCHEM-ZINC05804726