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PUBCHEM-ZINC03730510

 MMsINC code: MMs03060785
Type: Ionized
Formula: C13H23N2S+
SMILES:   s1c(ccc1CC)C([NH+]1CCNCC1)CC
InChI:   InChI=1/C13H22N2S/c1-3-11-5-6-13(16-11)12(4-2)15-9-7-14-8-10-15/h5-6,12,14H,3-4,7-10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.407 g/mol  logS: -1.99853  SlogP: 1.34517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137067  Sterimol/B1: 2.77969  Sterimol/B2: 2.8425  Sterimol/B3: 4.48873
  Sterimol/B4: 7.82419  Sterimol/L: 13.1304 
 
 Surface and Volume Properties
  Accessible surface: 489.286  Positive charged surface: 389.17  Negative charged surface: 100.116  Volume: 259.75
  Hydrophobic surface: 405.512  Hydrophilic surface: 83.774
 
 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:


MMs03060784
PUBCHEM-ZINC03730510