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ACROSORGANICS-ZINC04261839

 MMsINC code: MMs00016920
Type: Ionized
Formula: C16H9ClN2O8S2-2
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)/p-2/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.839 g/mol  logS: -5.40913  SlogP: 3.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129468  Sterimol/B1: 2.78755  Sterimol/B2: 2.98203  Sterimol/B3: 3.41104
  Sterimol/B4: 6.51645  Sterimol/L: 18.5191 
 
 Surface and Volume Properties
  Accessible surface: 605.148  Positive charged surface: 180.262  Negative charged surface: 414.781  Volume: 333.375
  Hydrophobic surface: 327.583  Hydrophilic surface: 277.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 6  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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Parent related molecule:


MMs00016919
ACROSORGANICS-ZINC04261839