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ASINEX-ZINC00704267

 MMsINC code: MMs00149183
Type: Neutral
Formula: C20H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C20H18N4O5S/c1-12-11-13(2)22-20(21-12)24-30(28,29)15-9-7-14(8-10-15)23-18(25)16-5-3-4-6-17(16)19(26)27/h3-11H,1-2H3,(H,23,25)(H,26,27)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.453 g/mol  logS: -5.11749  SlogP: 2.84474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076601  Sterimol/B1: 2.13207  Sterimol/B2: 2.7053  Sterimol/B3: 5.59355
  Sterimol/B4: 7.90034  Sterimol/L: 18.6651 
 
 Surface and Volume Properties
  Accessible surface: 660.901  Positive charged surface: 367.558  Negative charged surface: 293.343  Volume: 368
  Hydrophobic surface: 439.173  Hydrophilic surface: 221.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00149184
ASINEX-ZINC00704267