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COMGENEX-ZINC06765804

 MMsINC code: MMs01201329
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1-c1nc(NCCC(=O)NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H20N4OS/c27-20(24-15-16-7-2-1-3-8-16)12-13-23-21-17-9-4-5-10-18(17)25-22(26-21)19-11-6-14-28-19/h1-11,14H,12-13,15H2,(H,24,27)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=55.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.37274  SlogP: 4.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227623  Sterimol/B1: 3.61729  Sterimol/B2: 3.61751  Sterimol/B3: 6.15752
  Sterimol/B4: 7.7546  Sterimol/L: 19.3721 
 
 Surface and Volume Properties
  Accessible surface: 697.683  Positive charged surface: 388.086  Negative charged surface: 304.472  Volume: 374.5
  Hydrophobic surface: 601.247  Hydrophilic surface: 96.436
 
 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.