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AURORAFEINCHEMIE-ZINC02098869

 MMsINC code: MMs00449811
Type: Neutral
Formula: C21H19NO6S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CC1=CC(Oc2c1ccc(O)c2)=O)C(O)=O
InChI:   InChI=1/C21H19NO6S/c23-15-6-7-16-14(9-20(25)28-18(16)10-15)8-19(24)22-17(21(26)27)12-29-11-13-4-2-1-3-5-13/h1-7,9-10,17,23H,8,11-12H2,(H,22,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.45 g/mol  logS: -5.22875  SlogP: 2.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863039  Sterimol/B1: 3.49009  Sterimol/B2: 3.57232  Sterimol/B3: 4.04924
  Sterimol/B4: 10.002  Sterimol/L: 16.6647 
 
 Surface and Volume Properties
  Accessible surface: 685.911  Positive charged surface: 388.944  Negative charged surface: 296.967  Volume: 371.75
  Hydrophobic surface: 429.263  Hydrophilic surface: 256.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00449812
AURORAFEINCHEMIE-ZINC02098869