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COMGENEX-ZINC04382175

 MMsINC code: MMs01135735
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CC2=C(N=C(NC2=O)Cc2ccc(OC)cc2)CC1)c1ccccc1
InChI:   InChI=1/C21H21N3O4S/c1-28-16-9-7-15(8-10-16)13-20-22-19-11-12-24(14-18(19)21(25)23-20)29(26,27)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -4.5934  SlogP: 2.11467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500954  Sterimol/B1: 2.37036  Sterimol/B2: 3.11213  Sterimol/B3: 4.48594
  Sterimol/B4: 8.68061  Sterimol/L: 18.4594 
 
 Surface and Volume Properties
  Accessible surface: 661.202  Positive charged surface: 425.298  Negative charged surface: 235.903  Volume: 367.875
  Hydrophobic surface: 519.632  Hydrophilic surface: 141.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.