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AURORAFEINCHEMIE-ZINC04081887

MMsINC code: MMs00467091

Type: Neutral
Formula: C22H24N2O4S
SMILES:   S1C2N(C(C(=O)NCc3cc(OC)c(OC)cc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C22H24N2O4S/c1-22(2)18(24-20(26)14-7-5-6-8-15(14)21(24)29-22)19(25)23-12-13-9-10-16(27-3)17(11-13)28-4/h5-11,18,21H,12H2,1-4H3,(H,23,25)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.26452  SlogP: 3.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544071  Sterimol/B1: 2.13811  Sterimol/B2: 2.89939  Sterimol/B3: 5.93932
  Sterimol/B4: 7.95375  Sterimol/L: 19.989 
 
 Surface and Volume Properties
  Accessible surface: 681.781  Positive charged surface: 447.892  Negative charged surface: 233.89  Volume: 385.75
  Hydrophobic surface: 531.537  Hydrophilic surface: 150.244
 
 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.