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ACROSORGANICS-ZINC04261852

 MMsINC code: MMs00016931
Type: Neutral
Formula: C16H11ClN2O9S2
SMILES:   Clc1cc(N=Nc2c(O)c3c(cc2S(O)(=O)=O)cc(S(O)(=O)=O)cc3O)c(O)cc1
InChI:   InChI=1/C16H11ClN2O9S2/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22/h1-6,20-22H,(H,23,24,25)(H,26,27,28)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.854 g/mol  logS: -4.90414  SlogP: 2.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144537  Sterimol/B1: 2.86497  Sterimol/B2: 3.46152  Sterimol/B3: 4.23189
  Sterimol/B4: 7.10702  Sterimol/L: 18.1105 
 
 Surface and Volume Properties
  Accessible surface: 632.178  Positive charged surface: 257.287  Negative charged surface: 363.819  Volume: 338.5
  Hydrophobic surface: 304  Hydrophilic surface: 328.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  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


MMs00016932
ACROSORGANICS-ZINC04261852