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CHEMBRIDGE-ZINC04987336

 MMsINC code: MMs00820327
Type: Neutral
Formula: C14H17NOS
SMILES:   s1cccc1CN(Cc1ccccc1)CCO
InChI:   InChI=1/C14H17NOS/c16-9-8-15(12-14-7-4-10-17-14)11-13-5-2-1-3-6-13/h1-7,10,16H,8-9,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.62836  SlogP: 3.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197054  Sterimol/B1: 2.97518  Sterimol/B2: 3.44012  Sterimol/B3: 4.37882
  Sterimol/B4: 6.80764  Sterimol/L: 12.5414 
 
 Surface and Volume Properties
  Accessible surface: 474.591  Positive charged surface: 286.103  Negative charged surface: 188.488  Volume: 250
  Hydrophobic surface: 420.717  Hydrophilic surface: 53.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00820328
CHEMBRIDGE-ZINC04987336