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AURORAFEINCHEMIE-ZINC04073354

 MMsINC code: MMs00466339
Type: Neutral
Formula: C18H21NO7S
SMILES:   S(=O)(CCC(NC(=O)CCC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(O)=O)C
InChI:   InChI=1/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/t14-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.432 g/mol  logS: -3.14371  SlogP: 1.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450866  Sterimol/B1: 2.46802  Sterimol/B2: 4.77396  Sterimol/B3: 4.85883
  Sterimol/B4: 6.61068  Sterimol/L: 18.9795 
 
 Surface and Volume Properties
  Accessible surface: 657.728  Positive charged surface: 386.422  Negative charged surface: 271.306  Volume: 347.5
  Hydrophobic surface: 397.223  Hydrophilic surface: 260.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00466340
AURORAFEINCHEMIE-ZINC04073354