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AURORAFEINCHEMIE-ZINC02094379

 MMsINC code: MMs00449585
Type: Ionized
Formula: C19H22NO6S-
SMILES:   S(CCC(NC(=O)C(Oc1cc2OC(=O)C(C)=C(c2cc1)C)C)C(=O)[O-])C
InChI:   InChI=1/C19H23NO6S/c1-10-11(2)19(24)26-16-9-13(5-6-14(10)16)25-12(3)17(21)20-15(18(22)23)7-8-27-4/h5-6,9,12,15H,7-8H2,1-4H3,(H,20,21)(H,22,23)/p-1/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.452 g/mol  logS: -5.11845  SlogP: 1.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10682  Sterimol/B1: 4.17946  Sterimol/B2: 4.22668  Sterimol/B3: 5.50592
  Sterimol/B4: 6.58702  Sterimol/L: 17.7568 
 
 Surface and Volume Properties
  Accessible surface: 659.057  Positive charged surface: 370.089  Negative charged surface: 288.968  Volume: 363.75
  Hydrophobic surface: 434.859  Hydrophilic surface: 224.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00449584
AURORAFEINCHEMIE-ZINC02094379