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ASINEX-ZINC00888874

 MMsINC code: MMs00209047
Type: Neutral
Formula: C21H22N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C21H22N4O5S/c1-13-5-6-15(11-14(13)2)20(26)22-16-7-9-17(10-8-16)31(27,28)25-18-12-19(29-3)24-21(23-18)30-4/h5-12H,1-4H3,(H,22,26)(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.496 g/mol  logS: -6.19243  SlogP: 3.16374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459551  Sterimol/B1: 2.85331  Sterimol/B2: 3.89862  Sterimol/B3: 4.32939
  Sterimol/B4: 8.45612  Sterimol/L: 19.7346 
 
 Surface and Volume Properties
  Accessible surface: 713.258  Positive charged surface: 447.985  Negative charged surface: 265.273  Volume: 394.125
  Hydrophobic surface: 546.805  Hydrophilic surface: 166.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.