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PUBCHEM-ZINC03703935

 MMsINC code: MMs03050252
Type: Neutral
Formula: C19H25NO2S
SMILES:   s1c(ccc1CC)C1NCCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C19H25NO2S/c1-4-14-7-8-18(23-14)19-15-12-17(22-6-3)16(21-5-2)11-13(15)9-10-20-19/h7-8,11-12,19-20H,4-6,9-10H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.48 g/mol  logS: -4.15416  SlogP: 4.43844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116746  Sterimol/B1: 2.61427  Sterimol/B2: 5.31758  Sterimol/B3: 6.39383
  Sterimol/B4: 6.53143  Sterimol/L: 16.8901 
 
 Surface and Volume Properties
  Accessible surface: 622.359  Positive charged surface: 454.374  Negative charged surface: 167.985  Volume: 335.25
  Hydrophobic surface: 524.094  Hydrophilic surface: 98.265
 
 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


MMs03050253
PUBCHEM-ZINC03703935