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PUBCHEM-ZINC06160735

 MMsINC code: MMs03572005
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CCC(NC(=O)c1c(noc1C)-c1ccccc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H22N4O2S/c1-14-19(20(26-28-14)15-8-4-3-5-9-15)22(27)25-18(12-13-29-2)21-23-16-10-6-7-11-17(16)24-21/h3-11,18H,12-13H2,1-2H3,(H,23,24)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.099  SlogP: 4.84602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168997  Sterimol/B1: 2.26289  Sterimol/B2: 5.9917  Sterimol/B3: 6.11579
  Sterimol/B4: 8.93398  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 672.118  Positive charged surface: 352.135  Negative charged surface: 319.983  Volume: 388
  Hydrophobic surface: 545.155  Hydrophilic surface: 126.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.