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PUBCHEM-ZINC05804726

 MMsINC code: MMs03392639
Type: Ionized
Formula: C17H26N4OS+2
SMILES:   s1c2CCCCc2c2c1nc[n+](CCC[NH+]1CCOCC1)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+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.488 g/mol  logS: -3.90999  SlogP: 0.61634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762129  Sterimol/B1: 2.25265  Sterimol/B2: 3.63224  Sterimol/B3: 4.57659
  Sterimol/B4: 6.96571  Sterimol/L: 17.3883 
 
 Surface and Volume Properties
  Accessible surface: 584.542  Positive charged surface: 472.194  Negative charged surface: 106.98  Volume: 329
  Hydrophobic surface: 456.787  Hydrophilic surface: 127.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03392638
PUBCHEM-ZINC05804726