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PUBCHEM-ZINC03739559

 MMsINC code: MMs03065853
Type: Neutral
Formula: C22H22N2O2S
SMILES:   s1c2c(cc1-c1[nH]c3c(cc(cc3)CC(O)=O)c1CCCCN)cccc2
InChI:   InChI=1/C22H22N2O2S/c23-10-4-3-6-16-17-11-14(12-21(25)26)8-9-18(17)24-22(16)20-13-15-5-1-2-7-19(15)27-20/h1-2,5,7-9,11,13,24H,3-4,6,10,12,23H2,(H,25,26)

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Potential Energy
Epot(MMFF94)=57.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -5.69999  SlogP: 4.95804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392446  Sterimol/B1: 3.1221  Sterimol/B2: 3.39023  Sterimol/B3: 3.65866
  Sterimol/B4: 9.60057  Sterimol/L: 18.2792 
 
 Surface and Volume Properties
  Accessible surface: 665.773  Positive charged surface: 419.51  Negative charged surface: 236.338  Volume: 365.25
  Hydrophobic surface: 485.582  Hydrophilic surface: 180.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.