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PUBCHEM-ZINC03703048

 MMsINC code: MMs03049826
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1ccc(C)c1C1NCCc2c1ccc(OC)c2OC
InChI:   InChI=1/C16H19NO2S/c1-10-7-9-20-16(10)14-11-4-5-13(18-2)15(19-3)12(11)6-8-17-14/h4-5,7,9,14,17H,6,8H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -3.14505  SlogP: 3.40429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164535  Sterimol/B1: 2.10222  Sterimol/B2: 4.36936  Sterimol/B3: 6.10478
  Sterimol/B4: 6.41858  Sterimol/L: 12.8933 
 
 Surface and Volume Properties
  Accessible surface: 512.119  Positive charged surface: 358.482  Negative charged surface: 153.637  Volume: 282
  Hydrophobic surface: 480.443  Hydrophilic surface: 31.676
 
 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


MMs03049827
PUBCHEM-ZINC03703048