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PUBCHEM-ZINC03702977

 MMsINC code: MMs03049748
Type: Neutral
Formula: C17H19NO2S
SMILES:   s1c(ccc1CC)C1NCCc2c1cc1OCCOc1c2
InChI:   InChI=1/C17H19NO2S/c1-2-12-3-4-16(21-12)17-13-10-15-14(19-7-8-20-15)9-11(13)5-6-18-17/h3-4,9-10,17-18H,2,5-8H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -3.64858  SlogP: 3.41224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131342  Sterimol/B1: 2.32156  Sterimol/B2: 3.56332  Sterimol/B3: 5.26129
  Sterimol/B4: 8.36725  Sterimol/L: 13.4299 
 
 Surface and Volume Properties
  Accessible surface: 535.986  Positive charged surface: 395.56  Negative charged surface: 140.427  Volume: 286.5
  Hydrophobic surface: 471.41  Hydrophilic surface: 64.576
 
 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


MMs03049749
PUBCHEM-ZINC03702977