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AURORAFEINCHEMIE-ZINC02153722

 MMsINC code: MMs00451763
Type: Neutral
Formula: C21H23NO6S
SMILES:   S(CCC(NC(=O)CCC=1C(Oc2c(cc3c(occ3C)c2)C=1C)=O)C(O)=O)C
InChI:   InChI=1/C21H23NO6S/c1-11-10-27-17-9-18-15(8-14(11)17)12(2)13(21(26)28-18)4-5-19(23)22-16(20(24)25)6-7-29-3/h8-10,16H,4-7H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -5.84269  SlogP: 3.53642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397372  Sterimol/B1: 3.47889  Sterimol/B2: 3.78152  Sterimol/B3: 4.09058
  Sterimol/B4: 8.08995  Sterimol/L: 18.7073 
 
 Surface and Volume Properties
  Accessible surface: 703.046  Positive charged surface: 390.034  Negative charged surface: 307.207  Volume: 382.875
  Hydrophobic surface: 475.026  Hydrophilic surface: 228.02
 
 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


MMs00451764
AURORAFEINCHEMIE-ZINC02153722