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CHEMBLOCK-ZINC04580215

 MMsINC code: MMs00558910
Type: Neutral
Formula: C22H30N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H30N2O4S/c25-21(23-15-22-12-16-9-17(13-22)11-18(10-16)14-22)19-1-3-20(4-2-19)29(26,27)24-5-7-28-8-6-24/h1-4,16-18H,5-15H2,(H,23,25)/t16-,17+,18-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -5.45377  SlogP: 2.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523615  Sterimol/B1: 2.47899  Sterimol/B2: 3.95245  Sterimol/B3: 4.13831
  Sterimol/B4: 7.43624  Sterimol/L: 18.6719 
 
 Surface and Volume Properties
  Accessible surface: 657.016  Positive charged surface: 472.043  Negative charged surface: 184.972  Volume: 389.625
  Hydrophobic surface: 555.562  Hydrophilic surface: 101.454
 
 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.