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CHEMBRIDGE-ZINC02857624

 MMsINC code: MMs00727806
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S=C(Nc1ccc(cc1)C(OCC)=O)Nc1cn(nc1)Cc1cc(OC)ccc1
InChI:   InChI=1/C21H22N4O3S/c1-3-28-20(26)16-7-9-17(10-8-16)23-21(29)24-18-12-22-25(14-18)13-15-5-4-6-19(11-15)27-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.32596  SlogP: 4.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350727  Sterimol/B1: 3.57494  Sterimol/B2: 4.22173  Sterimol/B3: 4.7468
  Sterimol/B4: 5.72313  Sterimol/L: 21.615 
 
 Surface and Volume Properties
  Accessible surface: 727.022  Positive charged surface: 487.988  Negative charged surface: 239.034  Volume: 383.75
  Hydrophobic surface: 533.146  Hydrophilic surface: 193.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.