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ENAMINE-ZINC06820896

 MMsINC code: MMs01700225
Type: Tautomer
Formula: C15H18N2S
SMILES:   s1cccc1/C(=N\C)/Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C15H18N2S/c1-10-8-11(2)14(12(3)9-10)17-15(16-4)13-6-5-7-18-13/h5-9H,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -4.05117  SlogP: 4.16186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313461  Sterimol/B1: 3.99427  Sterimol/B2: 4.09886  Sterimol/B3: 4.98852
  Sterimol/B4: 5.77628  Sterimol/L: 12.819 
 
 Surface and Volume Properties
  Accessible surface: 479.804  Positive charged surface: 311.369  Negative charged surface: 168.435  Volume: 263
  Hydrophobic surface: 460.835  Hydrophilic surface: 18.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01700224
ENAMINE-ZINC06820896