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ACROSORGANICS-ZINC04261855

 MMsINC code: MMs00016938
Type: Ionized
Formula: C16H11ClN4O8S2-2
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)/p-2/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.869 g/mol  logS: -4.30981  SlogP: 2.46892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292838  Sterimol/B1: 2.11425  Sterimol/B2: 3.02286  Sterimol/B3: 4.66812
  Sterimol/B4: 8.34119  Sterimol/L: 19.0919 
 
 Surface and Volume Properties
  Accessible surface: 665.382  Positive charged surface: 209.842  Negative charged surface: 455.54  Volume: 354.125
  Hydrophobic surface: 388.704  Hydrophilic surface: 276.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00016937
ACROSORGANICS-ZINC04261855