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PUBCHEM-ZINC03702973

 MMsINC code: MMs03049740
Type: Neutral
Formula: C17H21NOS
SMILES:   s1c(ccc1CC)C1NCCc2c1ccc(OCC)c2
InChI:   InChI=1/C17H21NOS/c1-3-14-6-8-16(20-14)17-15-7-5-13(19-4-2)11-12(15)9-10-18-17/h5-8,11,17-18H,3-4,9-10H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.427 g/mol  logS: -3.77657  SlogP: 4.03974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100198  Sterimol/B1: 2.13299  Sterimol/B2: 2.45451  Sterimol/B3: 5.158
  Sterimol/B4: 9.24624  Sterimol/L: 14.9718 
 
 Surface and Volume Properties
  Accessible surface: 547.635  Positive charged surface: 385.574  Negative charged surface: 162.061  Volume: 290.75
  Hydrophobic surface: 471.911  Hydrophilic surface: 75.724
 
 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


MMs03049741
PUBCHEM-ZINC03702973