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AURORAFEINCHEMIE-ZINC06780044

 MMsINC code: MMs00481695
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCCc1ccccc1)C
InChI:   InChI=1/C22H26N2O4S/c1-29(27,28)15-13-20(24-16-18-11-5-6-12-19(18)22(24)26)21(25)23-14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-12,20H,7,10,13-16H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.06407  SlogP: 2.46107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596711  Sterimol/B1: 2.4563  Sterimol/B2: 3.51861  Sterimol/B3: 4.24847
  Sterimol/B4: 9.69463  Sterimol/L: 20.0648 
 
 Surface and Volume Properties
  Accessible surface: 719.31  Positive charged surface: 419.46  Negative charged surface: 299.85  Volume: 394.625
  Hydrophobic surface: 592.523  Hydrophilic surface: 126.787
 
 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.