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CHEMBRIDGE-ZINC04990165

 MMsINC code: MMs00822480
Type: Neutral
Formula: C13H19NOS
SMILES:   S1CCN(CC1)Cc1ccccc1OCC
InChI:   InChI=1/C13H19NOS/c1-2-15-13-6-4-3-5-12(13)11-14-7-9-16-10-8-14/h3-6H,2,7-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.367 g/mol  logS: -2.77464  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186806  Sterimol/B1: 2.02697  Sterimol/B2: 3.61301  Sterimol/B3: 3.70866
  Sterimol/B4: 8.89759  Sterimol/L: 11.2709 
 
 Surface and Volume Properties
  Accessible surface: 461.234  Positive charged surface: 331.345  Negative charged surface: 129.889  Volume: 243.625
  Hydrophobic surface: 388.592  Hydrophilic surface: 72.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00822481
CHEMBRIDGE-ZINC04990165