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PUBCHEM-ZINC05907286

 MMsINC code: MMs03439145
Type: Neutral
Formula: C16H21NOS
SMILES:   s1cccc1COc1ccc(cc1)CNC(CC)C
InChI:   InChI=1/C16H21NOS/c1-3-13(2)17-11-14-6-8-15(9-7-14)18-12-16-5-4-10-19-16/h4-10,13,17H,3,11-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -3.60652  SlogP: 4.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445521  Sterimol/B1: 2.16333  Sterimol/B2: 3.66467  Sterimol/B3: 3.80267
  Sterimol/B4: 6.0035  Sterimol/L: 17.8482 
 
 Surface and Volume Properties
  Accessible surface: 564.132  Positive charged surface: 336.65  Negative charged surface: 227.483  Volume: 287.625
  Hydrophobic surface: 495.87  Hydrophilic surface: 68.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03439146
PUBCHEM-ZINC05907286