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ENAMINE-ZINC03215160

 MMsINC code: MMs01309362
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C18H21NO4S/c1-3-4-5-14-7-10-16(11-8-14)19-24(22,23)17-12-15(18(20)21)9-6-13(17)2/h6-12,19H,3-5H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=53.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.19617  SlogP: 3.83659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125896  Sterimol/B1: 2.93051  Sterimol/B2: 5.45835  Sterimol/B3: 5.68339
  Sterimol/B4: 6.17008  Sterimol/L: 14.7246 
 
 Surface and Volume Properties
  Accessible surface: 590.575  Positive charged surface: 338.055  Negative charged surface: 252.52  Volume: 321
  Hydrophobic surface: 397.975  Hydrophilic surface: 192.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01309363
ENAMINE-ZINC03215160