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AURORAFEINCHEMIE-ZINC04935103

 MMsINC code: MMs00471788
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1cc(ccc1)C(=O)C)C
InChI:   InChI=1/C22H24N2O3S/c1-15(25)17-8-5-6-16(12-17)13-23-21(26)20(10-11-28-2)24-14-18-7-3-4-9-19(18)22(24)27/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -4.99381  SlogP: 3.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849316  Sterimol/B1: 2.62634  Sterimol/B2: 4.07956  Sterimol/B3: 5.77241
  Sterimol/B4: 7.83591  Sterimol/L: 19.1825 
 
 Surface and Volume Properties
  Accessible surface: 702.95  Positive charged surface: 406.626  Negative charged surface: 296.324  Volume: 385.125
  Hydrophobic surface: 559.375  Hydrophilic surface: 143.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.