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PUBCHEM-ZINC03730532

 MMsINC code: MMs03060805
Type: Ionized
Formula: C15H27N2S+
SMILES:   s1c(ccc1CC)C([NH+]1CCNCC1)CCCC
InChI:   InChI=1/C15H26N2S/c1-3-5-6-14(17-11-9-16-10-12-17)15-8-7-13(4-2)18-15/h7-8,14,16H,3-6,9-12H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.461 g/mol  logS: -3.02897  SlogP: 2.12537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151991  Sterimol/B1: 2.43008  Sterimol/B2: 3.95393  Sterimol/B3: 4.50689
  Sterimol/B4: 8.68896  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 550.974  Positive charged surface: 433.18  Negative charged surface: 117.794  Volume: 294.375
  Hydrophobic surface: 464.939  Hydrophilic surface: 86.035
 
 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:


MMs03060804
PUBCHEM-ZINC03730532