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ENAMINE-ZINC03436152

 MMsINC code: MMs01440798
Type: Neutral
Formula: C23H23NO4S
SMILES:   S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=77.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -5.33978  SlogP: 4.19372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140865  Sterimol/B1: 3.59633  Sterimol/B2: 4.59875  Sterimol/B3: 5.47462
  Sterimol/B4: 7.18303  Sterimol/L: 17.4515 
 
 Surface and Volume Properties
  Accessible surface: 670.237  Positive charged surface: 370.395  Negative charged surface: 299.842  Volume: 384.5
  Hydrophobic surface: 509.488  Hydrophilic surface: 160.749
 
 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


MMs01440799
ENAMINE-ZINC03436152