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PUBCHEM-ZINC03730680

 MMsINC code: MMs03060925
Type: Ionized
Formula: C14H25N2S+
SMILES:   s1ccc(C)c1C([NH+]1CCNCC1)CCCC
InChI:   InChI=1/C14H24N2S/c1-3-4-5-13(14-12(2)6-11-17-14)16-9-7-15-8-10-16/h6,11,13,15H,3-5,7-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.434 g/mol  logS: -2.67428  SlogP: 1.87142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247006  Sterimol/B1: 3.28426  Sterimol/B2: 3.71824  Sterimol/B3: 4.74714
  Sterimol/B4: 6.5627  Sterimol/L: 13.0733 
 
 Surface and Volume Properties
  Accessible surface: 503.488  Positive charged surface: 369.887  Negative charged surface: 133.601  Volume: 277
  Hydrophobic surface: 442.86  Hydrophilic surface: 60.628
 
 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:


MMs03060924
PUBCHEM-ZINC03730680