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FDA-ZINC00020249

 MMsINC code: MMs01725032
Type: Tautomer
Formula: C19H21NS
SMILES:   S1Cc2c(cccc2)\C(\c2c1cccc2)=C/CCN(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/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -4.56536  SlogP: 4.75939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197598  Sterimol/B1: 2.82279  Sterimol/B2: 3.24654  Sterimol/B3: 5.47341
  Sterimol/B4: 7.5786  Sterimol/L: 14.0495 
 
 Surface and Volume Properties
  Accessible surface: 542.046  Positive charged surface: 376.913  Negative charged surface: 165.133  Volume: 306.25
  Hydrophobic surface: 496.838  Hydrophilic surface: 45.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs01725031
FDA-ZINC00020249