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ENAMINE-ZINC00512929

 MMsINC code: MMs01232216
Type: Tautomer
Formula: C16H16N2S
SMILES:   S(Cc1ccc(cc1)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C16H16N2S/c1-11-3-6-13(7-4-11)10-19-16-17-14-8-5-12(2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.384 g/mol  logS: -6.14346  SlogP: 4.73844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361242  Sterimol/B1: 3.61753  Sterimol/B2: 3.61823  Sterimol/B3: 3.85107
  Sterimol/B4: 4.38631  Sterimol/L: 17.8223 
 
 Surface and Volume Properties
  Accessible surface: 531.09  Positive charged surface: 310.829  Negative charged surface: 220.261  Volume: 271.375
  Hydrophobic surface: 441.695  Hydrophilic surface: 89.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01232215
ENAMINE-ZINC00512929