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PUBCHEM-ZINC03634737

 MMsINC code: MMs03029066
Type: Neutral
Formula: C19H23NO2S
SMILES:   S(Cc1ccccc1C(OCCCN(C)C)=O)c1ccccc1
InChI:   InChI=1/C19H23NO2S/c1-20(2)13-8-14-22-19(21)18-12-7-6-9-16(18)15-23-17-10-4-3-5-11-17/h3-7,9-12H,8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -4.65557  SlogP: 4.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050789  Sterimol/B1: 3.45677  Sterimol/B2: 4.05903  Sterimol/B3: 4.34357
  Sterimol/B4: 9.23394  Sterimol/L: 16.3302 
 
 Surface and Volume Properties
  Accessible surface: 634.06  Positive charged surface: 436.348  Negative charged surface: 197.712  Volume: 335.25
  Hydrophobic surface: 582.511  Hydrophilic surface: 51.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03029067
PUBCHEM-ZINC03634737