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CHEMDIV-ZINC07007289

 MMsINC code: MMs01071954
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(CCC(=O)NCc1ccccc1C)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C22H24N2O4S/c1-15-4-2-3-5-18(15)14-23-20(25)9-11-29(27,28)19-12-16-6-7-21(26)24-10-8-17(13-19)22(16)24/h2-5,12-13H,6-11,14H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=61.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -4.16764  SlogP: 2.57686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322005  Sterimol/B1: 2.46755  Sterimol/B2: 2.92586  Sterimol/B3: 4.72306
  Sterimol/B4: 6.72221  Sterimol/L: 21.2505 
 
 Surface and Volume Properties
  Accessible surface: 689.933  Positive charged surface: 420.117  Negative charged surface: 269.816  Volume: 381.375
  Hydrophobic surface: 542.468  Hydrophilic surface: 147.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.