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AURORAFEINCHEMIE-ZINC06664315

 MMsINC code: MMs00477342
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(CCC(NC(=O)Cc1cc(ccc1OC)C(=O)C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H25N3O3S/c1-14(26)15-8-9-20(28-2)16(12-15)13-21(27)23-19(10-11-29-3)22-24-17-6-4-5-7-18(17)25-22/h4-9,12,19H,10-11,13H2,1-3H3,(H,23,27)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.1682  SlogP: 4.02267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559566  Sterimol/B1: 3.23214  Sterimol/B2: 4.29813  Sterimol/B3: 6.66342
  Sterimol/B4: 6.8116  Sterimol/L: 19.5938 
 
 Surface and Volume Properties
  Accessible surface: 708.016  Positive charged surface: 450.745  Negative charged surface: 257.27  Volume: 392.875
  Hydrophobic surface: 574.495  Hydrophilic surface: 133.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.