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PUBCHEM-ZINC01999517

 MMsINC code: MMs02841897
Type: Neutral
Formula: C19H23NO2S
SMILES:   S1c2c(cc(OC)cc2)C(O)(c2c1cccc2)CCCN(C)C
InChI:   InChI=1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -3.87966  SlogP: 4.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957498  Sterimol/B1: 3.80249  Sterimol/B2: 4.03335  Sterimol/B3: 4.82297
  Sterimol/B4: 6.92908  Sterimol/L: 15.5371 
 
 Surface and Volume Properties
  Accessible surface: 572.913  Positive charged surface: 422.358  Negative charged surface: 150.555  Volume: 324.5
  Hydrophobic surface: 501.113  Hydrophilic surface: 71.8
 
 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


MMs02841898
PUBCHEM-ZINC01999517