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ACROSORGANICS-ZINC04261855

 MMsINC code: MMs00016937
Type: Neutral
Formula: C16H13ClN4O8S2
SMILES:   Clc1cc(N=Nc2c(nn(c2O)-c2cc(S(O)(=O)=O)ccc2)C)c(O)c(S(O)(=O)=
O)c1
InChI:   InChI=1/C16H13ClN4O8S2/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26/h2-7,22-23H,1H3,(H,24,25,26)(H,27,28,29)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.885 g/mol  logS: -4.16677  SlogP: 2.02272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303616  Sterimol/B1: 2.09425  Sterimol/B2: 2.76513  Sterimol/B3: 4.45787
  Sterimol/B4: 8.8727  Sterimol/L: 19.5865 
 
 Surface and Volume Properties
  Accessible surface: 686.743  Positive charged surface: 286.457  Negative charged surface: 400.286  Volume: 363.375
  Hydrophobic surface: 379.974  Hydrophilic surface: 306.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00016938
ACROSORGANICS-ZINC04261855