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PUBCHEM-ZINC06446930

 MMsINC code: MMs03738787
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)C1=Nc2c(cccc2)C(=O)N1CC1OCCC1
InChI:   InChI=1/C22H20N4O3S/c27-20-15-7-1-3-9-17(15)23-19(25-20)13-30-22-24-18-10-4-2-8-16(18)21(28)26(22)12-14-6-5-11-29-14/h1-4,7-10,14H,5-6,11-13H2,(H,23,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -6.12689  SlogP: 4.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950324  Sterimol/B1: 3.71338  Sterimol/B2: 5.18841  Sterimol/B3: 5.67269
  Sterimol/B4: 7.4437  Sterimol/L: 17.9805 
 
 Surface and Volume Properties
  Accessible surface: 679.256  Positive charged surface: 434.297  Negative charged surface: 239.424  Volume: 383.5
  Hydrophobic surface: 529.125  Hydrophilic surface: 150.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.