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CHEMBRIDGE-ZINC04868522

 MMsINC code: MMs00806489
Type: Ionized
Formula: C14H23N2S+
SMILES:   S(CCC[NH+]1CCN(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+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=61.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.418 g/mol  logS: -2.52828  SlogP: 0.9991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266852  Sterimol/B1: 2.94525  Sterimol/B2: 3.49729  Sterimol/B3: 3.57011
  Sterimol/B4: 4.31736  Sterimol/L: 17.8794 
 
 Surface and Volume Properties
  Accessible surface: 527.262  Positive charged surface: 401.303  Negative charged surface: 125.959  Volume: 271.375
  Hydrophobic surface: 468.199  Hydrophilic surface: 59.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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