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ENAMINE-ZINC02636116

 MMsINC code: MMs01265715
Type: Neutral
Formula: C25H21NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc(Oc2ccccc2)ccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H21NO5S/c27-25(28)17-24(20-9-6-12-22(15-20)31-21-10-2-1-3-11-21)26-32(29,30)23-14-13-18-7-4-5-8-19(18)16-23/h1-16,24,26H,17H2,(H,27,28)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.511 g/mol  logS: -6.52911  SlogP: 5.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108648  Sterimol/B1: 4.15293  Sterimol/B2: 4.36528  Sterimol/B3: 5.48248
  Sterimol/B4: 7.18011  Sterimol/L: 17.5925 
 
 Surface and Volume Properties
  Accessible surface: 694.509  Positive charged surface: 372.539  Negative charged surface: 315.478  Volume: 406.875
  Hydrophobic surface: 554.607  Hydrophilic surface: 139.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01265716
ENAMINE-ZINC02636116