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PUBCHEM-ZINC03702981

 MMsINC code: MMs03049752
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1c(ccc1CC)C1NCCc2c1ccc(OC)c2OC
InChI:   InChI=1/C17H21NO2S/c1-4-11-5-8-15(21-11)16-12-6-7-14(19-2)17(20-3)13(12)9-10-18-16/h5-8,16,18H,4,9-10H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -3.49974  SlogP: 3.65824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970788  Sterimol/B1: 2.16067  Sterimol/B2: 4.44321  Sterimol/B3: 5.31702
  Sterimol/B4: 7.2526  Sterimol/L: 14.882 
 
 Surface and Volume Properties
  Accessible surface: 551.828  Positive charged surface: 422.473  Negative charged surface: 129.355  Volume: 296.875
  Hydrophobic surface: 493.125  Hydrophilic surface: 58.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03049753
PUBCHEM-ZINC03702981