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PUBCHEM-ZINC06571011

 MMsINC code: MMs03803566
Type: Neutral
Formula: C22H17N5OS
SMILES:   S=C(NC=1C=CC2=NC3=Nc4c(NC3=C2C=1)cccc4)Nc1cc(OC)ccc1
InChI:   InChI=1/C22H17N5OS/c1-28-15-6-4-5-13(11-15)23-22(29)24-14-9-10-17-16(12-14)20-21(26-17)27-19-8-3-2-7-18(19)25-20/h2-12,25H,1H3,(H2,23,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.478 g/mol  logS: -7.3284  SlogP: 4.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331488  Sterimol/B1: 2.70732  Sterimol/B2: 2.7425  Sterimol/B3: 4.47806
  Sterimol/B4: 7.81142  Sterimol/L: 21.2295 
 
 Surface and Volume Properties
  Accessible surface: 664.657  Positive charged surface: 411.643  Negative charged surface: 253.014  Volume: 363.5
  Hydrophobic surface: 492.875  Hydrophilic surface: 171.782
 
 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.