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PUBCHEM-ZINC03702942

 MMsINC code: MMs03049726
Type: Neutral
Formula: C16H17NO2S
SMILES:   s1c(ccc1C)C1NCCc2c1cc1OCCOc1c2
InChI:   InChI=1/C16H17NO2S/c1-10-2-3-15(20-10)16-12-9-14-13(18-6-7-19-14)8-11(12)4-5-17-16/h2-3,8-9,16-17H,4-7H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.44681  SlogP: 3.15829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11617  Sterimol/B1: 2.51661  Sterimol/B2: 3.30321  Sterimol/B3: 5.12193
  Sterimol/B4: 8.06301  Sterimol/L: 14.0017 
 
 Surface and Volume Properties
  Accessible surface: 505.268  Positive charged surface: 350.633  Negative charged surface: 154.636  Volume: 270
  Hydrophobic surface: 466.742  Hydrophilic surface: 38.526
 
 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


MMs03049727
PUBCHEM-ZINC03702942