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NIH-ZINC01116789

MMsINC code: MMs02522962

Type: Neutral
Formula: C21H22N4O5S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C21H22N4O5S/c1-13-11-20(23-14(2)22-13)25-31(27,28)17-8-5-15(6-9-17)24-21(26)18-10-7-16(29-3)12-19(18)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.496 g/mol  logS: -4.63727  SlogP: 3.16374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569043  Sterimol/B1: 2.33986  Sterimol/B2: 3.24335  Sterimol/B3: 6.24195
  Sterimol/B4: 8.4779  Sterimol/L: 19.694 
 
 Surface and Volume Properties
  Accessible surface: 708.669  Positive charged surface: 457.974  Negative charged surface: 250.696  Volume: 393.375
  Hydrophobic surface: 554.088  Hydrophilic surface: 154.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.