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AURORAFEINCHEMIE-ZINC06772637

 MMsINC code: MMs00481114
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCc1cc(ccc1)C)C
InChI:   InChI=1/C22H26N2O4S/c1-16-6-5-7-17(14-16)10-12-23-21(25)20(11-13-29(2,27)28)24-15-18-8-3-4-9-19(18)22(24)26/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.33622  SlogP: 2.37939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870857  Sterimol/B1: 2.26098  Sterimol/B2: 5.52572  Sterimol/B3: 6.26663
  Sterimol/B4: 7.07662  Sterimol/L: 18.1283 
 
 Surface and Volume Properties
  Accessible surface: 716.868  Positive charged surface: 417.649  Negative charged surface: 299.22  Volume: 391.625
  Hydrophobic surface: 587.972  Hydrophilic surface: 128.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.