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IBS-ZINC02266890

 MMsINC code: MMs01819132
Type: Neutral
Formula: C20H14N4O6S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N2C(=O)c3c(ccc(c3)C(O)=O)C2=O)c
c1
InChI:   InChI=1/C20H14N4O6S/c1-11-8-9-21-20(22-11)23-31(29,30)14-5-3-13(4-6-14)24-17(25)15-7-2-12(19(27)28)10-16(15)18(24)26/h2-10H,1H3,(H,27,28)(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.42 g/mol  logS: -5.20782  SlogP: 2.08462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716194  Sterimol/B1: 2.44294  Sterimol/B2: 2.47399  Sterimol/B3: 5.92808
  Sterimol/B4: 8.34402  Sterimol/L: 18.985 
 
 Surface and Volume Properties
  Accessible surface: 649.388  Positive charged surface: 349.409  Negative charged surface: 299.979  Volume: 360.375
  Hydrophobic surface: 377.973  Hydrophilic surface: 271.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs01819133
IBS-ZINC02266890