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CHEMDIV-ZINC07007258

 MMsINC code: MMs01071937
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(CCC(=O)NC1CCCCCCC1)c1cc2CCC(=O)N3CCc(c1)c23
InChI:   InChI=1/C22H30N2O4S/c25-20(23-18-6-4-2-1-3-5-7-18)11-13-29(27,28)19-14-16-8-9-21(26)24-12-10-17(15-19)22(16)24/h14-15,18H,1-13H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -4.4274  SlogP: 2.91474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736217  Sterimol/B1: 3.29875  Sterimol/B2: 4.46487  Sterimol/B3: 5.19479
  Sterimol/B4: 6.00597  Sterimol/L: 19.1095 
 
 Surface and Volume Properties
  Accessible surface: 686.639  Positive charged surface: 469.357  Negative charged surface: 217.281  Volume: 388.375
  Hydrophobic surface: 550.138  Hydrophilic surface: 136.501
 
 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.