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ACROSORGANICS-ZINC04261839

 MMsINC code: MMs00016919
Type: Neutral
Formula: C16H11ClN2O8S2
SMILES:   Clc1cc(N=Nc2ccc3c(cccc3S(O)(=O)=O)c2O)c(O)cc1S(O)(=O)=O
InChI:   InChI=1/C16H11ClN2O8S2/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24/h1-7,20-21H,(H,22,23,24)(H,25,26,27)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.855 g/mol  logS: -5.26609  SlogP: 2.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913419  Sterimol/B1: 2.66636  Sterimol/B2: 3.10978  Sterimol/B3: 3.44868
  Sterimol/B4: 6.83817  Sterimol/L: 18.5855 
 
 Surface and Volume Properties
  Accessible surface: 631.242  Positive charged surface: 256.149  Negative charged surface: 364.022  Volume: 332.5
  Hydrophobic surface: 321.55  Hydrophilic surface: 309.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs00016920
ACROSORGANICS-ZINC04261839