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ASINEX-ZINC05019538

 MMsINC code: MMs00437787
Type: Tautomer
Formula: C14H17NS
SMILES:   s1c(ccc1C)CNCc1ccc(cc1)C
InChI:   InChI=1/C14H17NS/c1-11-3-6-13(7-4-11)9-15-10-14-8-5-12(2)16-14/h3-8,15H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.48726  SlogP: 4.18754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849526  Sterimol/B1: 2.49245  Sterimol/B2: 3.18259  Sterimol/B3: 4.22971
  Sterimol/B4: 5.5083  Sterimol/L: 16.2246 
 
 Surface and Volume Properties
  Accessible surface: 502.794  Positive charged surface: 298.103  Negative charged surface: 204.691  Volume: 243.875
  Hydrophobic surface: 476.658  Hydrophilic surface: 26.136
 
 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:


MMs00437786
ASINEX-ZINC05019538