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NCID-ZINC06040291

 MMsINC code: MMs02518558
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(=O)(=O)(NC(=O)CCc1c2c([nH]c1)cccc2)c1cnccc1Nc1ccccc1
InChI:   InChI=1/C22H20N4O3S/c27-22(11-10-16-14-24-19-9-5-4-8-18(16)19)26-30(28,29)21-15-23-13-12-20(21)25-17-6-2-1-3-7-17/h1-9,12-15,24H,10-11H2,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -4.17343  SlogP: 3.74417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146052  Sterimol/B1: 3.19601  Sterimol/B2: 3.41084  Sterimol/B3: 6.19989
  Sterimol/B4: 7.85268  Sterimol/L: 17.5034 
 
 Surface and Volume Properties
  Accessible surface: 672.611  Positive charged surface: 401.09  Negative charged surface: 267.075  Volume: 382.75
  Hydrophobic surface: 519.394  Hydrophilic surface: 153.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.