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AURORAFEINCHEMIE-ZINC04073838

 MMsINC code: MMs00466637
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S1C2N(C(C(=O)NCc3occc3)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C20H22N2O5S/c1-20(2)16(17(23)21-10-11-6-5-9-27-11)22-18(24)14-12(19(22)28-20)7-8-13(25-3)15(14)26-4/h5-9,16,19H,10H2,1-4H3,(H,21,23)/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -5.01609  SlogP: 3.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755127  Sterimol/B1: 2.47887  Sterimol/B2: 4.05248  Sterimol/B3: 4.16749
  Sterimol/B4: 7.58295  Sterimol/L: 19.8259 
 
 Surface and Volume Properties
  Accessible surface: 649.192  Positive charged surface: 416.234  Negative charged surface: 232.959  Volume: 366.125
  Hydrophobic surface: 497.034  Hydrophilic surface: 152.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.