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ENAMINE-ZINC03702897

 MMsINC code: MMs01526417
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1cccc1C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C15H17NO2S/c1-17-12-8-10-5-6-16-15(14-4-3-7-19-14)11(10)9-13(12)18-2/h3-4,7-9,15-16H,5-6H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -2.98458  SlogP: 3.09587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114216  Sterimol/B1: 3.39902  Sterimol/B2: 3.78193  Sterimol/B3: 5.10029
  Sterimol/B4: 6.87772  Sterimol/L: 13.4581 
 
 Surface and Volume Properties
  Accessible surface: 488.524  Positive charged surface: 349.336  Negative charged surface: 139.188  Volume: 263.375
  Hydrophobic surface: 454.027  Hydrophilic surface: 34.497
 
 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


MMs01526418
ENAMINE-ZINC03702897