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CHEMBRIDGE-ZINC02328498

 MMsINC code: MMs00707354
Type: Neutral
Formula: C21H20N4O4S
SMILES:   S(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C21H20N4O4S/c1-2-28-20(27)17-12-23-21(25-19(17)22)30-13-18(26)24-14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,24,26)(H2,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.481 g/mol  logS: -6.4311  SlogP: 3.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162063  Sterimol/B1: 1.969  Sterimol/B2: 3.5352  Sterimol/B3: 3.79226
  Sterimol/B4: 8.23026  Sterimol/L: 24.1675 
 
 Surface and Volume Properties
  Accessible surface: 738.822  Positive charged surface: 472.472  Negative charged surface: 266.35  Volume: 384.625
  Hydrophobic surface: 510.511  Hydrophilic surface: 228.311
 
 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.