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COMGENEX-ZINC06670635

 MMsINC code: MMs01177601
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S1CCN(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)COCc1ccccc1
InChI:   InChI=1/C24H28N2O3S/c1-19-6-5-9-21(16-19)23(28)26-14-15-30-24(26)10-12-25(13-11-24)22(27)18-29-17-20-7-3-2-4-8-20/h2-9,16H,10-15,17-18H2,1H3

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Potential Energy
Epot(MMFF94)=223.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -5.62512  SlogP: 3.98592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537557  Sterimol/B1: 2.20428  Sterimol/B2: 3.16897  Sterimol/B3: 4.2339
  Sterimol/B4: 10.4856  Sterimol/L: 19.3811 
 
 Surface and Volume Properties
  Accessible surface: 709.63  Positive charged surface: 455.971  Negative charged surface: 253.66  Volume: 408.375
  Hydrophobic surface: 620.027  Hydrophilic surface: 89.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.