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PUBCHEM-ZINC03730458

 MMsINC code: MMs03060763
Type: Ionized
Formula: C14H25N2S+
SMILES:   s1c(ccc1C)C([NH+]1CCNCC1)CCCC
InChI:   InChI=1/C14H24N2S/c1-3-4-5-13(14-7-6-12(2)17-14)16-10-8-15-9-11-16/h6-7,13,15H,3-5,8-11H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.434 g/mol  logS: -2.8272  SlogP: 1.87142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142198  Sterimol/B1: 2.486  Sterimol/B2: 3.48636  Sterimol/B3: 3.88994
  Sterimol/B4: 9.19601  Sterimol/L: 13.0813 
 
 Surface and Volume Properties
  Accessible surface: 518.827  Positive charged surface: 403.807  Negative charged surface: 115.019  Volume: 277.25
  Hydrophobic surface: 454.482  Hydrophilic surface: 64.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03060762
PUBCHEM-ZINC03730458