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CHEMBRIDGE-ZINC04868522

 MMsINC code: MMs00806488
Type: Tautomer
Formula: C14H24N2S+2
SMILES:   S(CCC[NH+]1CC[NH+](CC1)C)c1ccccc1
InChI:   InChI=1/C14H22N2S/c1-15-9-11-16(12-10-15)8-5-13-17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3/p+2

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=94.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -2.50389  SlogP: -0.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288067  Sterimol/B1: 2.89051  Sterimol/B2: 3.5045  Sterimol/B3: 3.5202
  Sterimol/B4: 4.33586  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 532.519  Positive charged surface: 410.08  Negative charged surface: 122.439  Volume: 276.5
  Hydrophobic surface: 428.706  Hydrophilic surface: 103.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00806487
CHEMBRIDGE-ZINC04868522