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PUBCHEM-ZINC03702934

 MMsINC code: MMs03049722
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1c(ccc1C)C1NCCc2c1cc(OCC)c(OC)c2
InChI:   InChI=1/C17H21NO2S/c1-4-20-15-10-13-12(9-14(15)19-3)7-8-18-17(13)16-6-5-11(2)21-16/h5-6,9-10,17-18H,4,7-8H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -3.62518  SlogP: 3.79439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149224  Sterimol/B1: 1.969  Sterimol/B2: 2.96519  Sterimol/B3: 4.978
  Sterimol/B4: 10.9158  Sterimol/L: 14.4296 
 
 Surface and Volume Properties
  Accessible surface: 558.979  Positive charged surface: 405.018  Negative charged surface: 153.961  Volume: 299.25
  Hydrophobic surface: 499.466  Hydrophilic surface: 59.513
 
 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


MMs03049723
PUBCHEM-ZINC03702934