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AURORAFEINCHEMIE-ZINC04081593

 MMsINC code: MMs00466991
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-26-17-8-7-13(11-18(17)27-2)9-10-22-19(24)16-12-28-21-15-6-4-3-5-14(15)20(25)23(16)21/h3-8,11,16,21H,9-10,12H2,1-2H3,(H,22,24)/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.67157  SlogP: 2.72797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655868  Sterimol/B1: 2.21044  Sterimol/B2: 2.8257  Sterimol/B3: 6.17526
  Sterimol/B4: 7.22552  Sterimol/L: 20.5188 
 
 Surface and Volume Properties
  Accessible surface: 683.881  Positive charged surface: 457.684  Negative charged surface: 226.196  Volume: 367.375
  Hydrophobic surface: 548.38  Hydrophilic surface: 135.501
 
 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.