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COMGENEX-ZINC04807398

 MMsINC code: MMs01163569
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCc1ccccc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N4O3S/c1-14(22-18(26)13-8-15-6-4-3-5-7-15)19(27)23-21-25-24-20(29-21)16-9-11-17(28-2)12-10-16/h3-7,9-12,14H,8,13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.47229  SlogP: 3.28967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014842  Sterimol/B1: 2.13317  Sterimol/B2: 2.70974  Sterimol/B3: 4.13628
  Sterimol/B4: 7.54293  Sterimol/L: 25.1545 
 
 Surface and Volume Properties
  Accessible surface: 731.112  Positive charged surface: 433.755  Negative charged surface: 297.357  Volume: 384.875
  Hydrophobic surface: 566.931  Hydrophilic surface: 164.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.