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ANALYTICONDISCOVERY-ZINC03841867

 MMsINC code: MMs00028634
Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3c1cccnc1)c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-21-9-8-20(17-5-4-10-23-12-17)22-18-11-16(14-25(21)22)13-24(15-18)29(27,28)19-6-2-1-3-7-19/h1-10,12,16,18H,11,13-15H2/t16-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -3.44266  SlogP: 2.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224791  Sterimol/B1: 4.46176  Sterimol/B2: 4.63866  Sterimol/B3: 5.01584
  Sterimol/B4: 7.13928  Sterimol/L: 14.3584 
 
 Surface and Volume Properties
  Accessible surface: 594.092  Positive charged surface: 371.554  Negative charged surface: 222.538  Volume: 368.125
  Hydrophobic surface: 510.817  Hydrophilic surface: 83.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.