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CHEMBRIDGE-ZINC02482195

 MMsINC code: MMs00710325
Type: Tautomer
Formula: C18H20N2S
SMILES:   S(C)c1ccc(cc1)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N2S/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.438 g/mol  logS: -4.26605  SlogP: 4.48847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241753  Sterimol/B1: 2.60353  Sterimol/B2: 3.8061  Sterimol/B3: 4.08788
  Sterimol/B4: 5.18048  Sterimol/L: 19.2339 
 
 Surface and Volume Properties
  Accessible surface: 582.664  Positive charged surface: 345.202  Negative charged surface: 232.053  Volume: 304.625
  Hydrophobic surface: 472.505  Hydrophilic surface: 110.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00710324
CHEMBRIDGE-ZINC02482195