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IFLAB-ZINC04316696

MMsINC code: MMs02040038

Type: Neutral
Formula: C22H19N3OS
SMILES:   S(CC)c1ccccc1C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H19N3OS/c1-2-27-20-14-8-4-10-16(20)22(26)25-17-11-5-3-9-15(17)21-23-18-12-6-7-13-19(18)24-21/h3-14H,2H2,1H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -7.80884  SlogP: 5.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315193  Sterimol/B1: 2.44629  Sterimol/B2: 4.26804  Sterimol/B3: 6.22104
  Sterimol/B4: 6.45843  Sterimol/L: 17.6427 
 
 Surface and Volume Properties
  Accessible surface: 628.969  Positive charged surface: 363.857  Negative charged surface: 265.112  Volume: 356.625
  Hydrophobic surface: 536.647  Hydrophilic surface: 92.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.