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CHEMDIV-ZINC05102494

 MMsINC code: MMs00989304
Type: Neutral
Formula: C22H20N6OS
SMILES:   S(CCC)c1nc2OC(Nc3c(-c2nn1)cccc3)c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C22H20N6OS/c1-2-12-30-22-25-21-19(27-28-22)15-10-6-7-11-17(15)24-20(29-21)16-13-23-26-18(16)14-8-4-3-5-9-14/h3-11,13,20,24H,2,12H2,1H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.509 g/mol  logS: -7.14209  SlogP: 5.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565845  Sterimol/B1: 3.61299  Sterimol/B2: 3.63512  Sterimol/B3: 7.26933
  Sterimol/B4: 7.39317  Sterimol/L: 17.6057 
 
 Surface and Volume Properties
  Accessible surface: 681.7  Positive charged surface: 392.554  Negative charged surface: 285.866  Volume: 382.875
  Hydrophobic surface: 451.433  Hydrophilic surface: 230.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.