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PUBCHEM-ZINC05599676

 MMsINC code: MMs03319680
Type: Neutral
Formula: C18H19NO2S
SMILES:   S1c2c(cc(OCCCN(C)C)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C18H19NO2S/c1-19(2)10-5-11-21-13-8-9-17-15(12-13)18(20)14-6-3-4-7-16(14)22-17/h3-4,6-9,12H,5,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.21178  SlogP: 3.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187172  Sterimol/B1: 2.40127  Sterimol/B2: 2.82286  Sterimol/B3: 3.85321
  Sterimol/B4: 5.69879  Sterimol/L: 19.4572 
 
 Surface and Volume Properties
  Accessible surface: 574.477  Positive charged surface: 385.814  Negative charged surface: 188.663  Volume: 306.375
  Hydrophobic surface: 496.339  Hydrophilic surface: 78.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03319681
PUBCHEM-ZINC05599676