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NCID-ZINC04748426

 MMsINC code: MMs02400358
Type: Neutral
Formula: C20H15N3O5S2
SMILES:   S(=O)(=O)(N)c1c2c(cc(N=Nc3c4c(ccc3)c(S(O)(=O)=O)ccc4)cc2)ccc
1
InChI:   InChI=1/C20H15N3O5S2/c21-29(24,25)19-8-1-4-13-12-14(10-11-15(13)19)22-23-18-7-2-6-17-16(18)5-3-9-20(17)30(26,27)28/h1-12H,(H2,21,24,25)(H,26,27,28)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.488 g/mol  logS: -7.31012  SlogP: 3.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01084  Sterimol/B1: 3.10467  Sterimol/B2: 3.14387  Sterimol/B3: 3.41135
  Sterimol/B4: 6.98603  Sterimol/L: 19.3973 
 
 Surface and Volume Properties
  Accessible surface: 651.618  Positive charged surface: 276.644  Negative charged surface: 353.645  Volume: 360.375
  Hydrophobic surface: 417.755  Hydrophilic surface: 233.863
 
 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


MMs02400359
NCID-ZINC04748426