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AURORAFEINCHEMIE-ZINC04089019

 MMsINC code: MMs00468352
Type: Neutral
Formula: C21H19NO5S
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C1=Cc2c(OC1=O)cccc2)C(O)=O)C
InChI:   InChI=1/C21H19NO5S/c1-28-10-9-17(20(24)25)22-19(23)15-7-4-6-13(11-15)16-12-14-5-2-3-8-18(14)27-21(16)26/h2-8,11-12,17H,9-10H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -5.88411  SlogP: 3.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623064  Sterimol/B1: 2.11844  Sterimol/B2: 2.66267  Sterimol/B3: 5.73467
  Sterimol/B4: 9.21471  Sterimol/L: 19.2965 
 
 Surface and Volume Properties
  Accessible surface: 676.226  Positive charged surface: 363.25  Negative charged surface: 312.977  Volume: 362.75
  Hydrophobic surface: 463.849  Hydrophilic surface: 212.377
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00468353
AURORAFEINCHEMIE-ZINC04089019