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FDA-ZINC00020249

 MMsINC code: MMs01725031
Type: Neutral
Formula: C19H22NS+
SMILES:   S1Cc2c(cccc2)\C(\c2c1cccc2)=C/CC[NH+](C)C
InChI:   InChI=1/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=82.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -4.54097  SlogP: 3.34229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197789  Sterimol/B1: 4.22604  Sterimol/B2: 4.23001  Sterimol/B3: 4.96971
  Sterimol/B4: 6.23265  Sterimol/L: 14.0527 
 
 Surface and Volume Properties
  Accessible surface: 557.56  Positive charged surface: 395.212  Negative charged surface: 162.348  Volume: 315.625
  Hydrophobic surface: 459.798  Hydrophilic surface: 97.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01725032
FDA-ZINC00020249