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COMGENEX-ZINC04370214

 MMsINC code: MMs01132987
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(C(=O)NCCCOCC)c(N2CCCCC2)cc1
InChI:   InChI=1/C22H29N3O3S/c1-2-28-14-7-11-23-21(26)18-16-17(24-22(27)20-8-6-15-29-20)9-10-19(18)25-12-4-3-5-13-25/h6,8-10,15-16H,2-5,7,11-14H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.66085  SlogP: 4.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414767  Sterimol/B1: 3.65898  Sterimol/B2: 3.66769  Sterimol/B3: 6.73545
  Sterimol/B4: 10.8703  Sterimol/L: 18.6109 
 
 Surface and Volume Properties
  Accessible surface: 747.912  Positive charged surface: 516.453  Negative charged surface: 231.459  Volume: 402
  Hydrophobic surface: 641.584  Hydrophilic surface: 106.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.