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CHEMDIV-ZINC03624909

 MMsINC code: MMs00911716
Type: Neutral
Formula: C20H26N4O8S4
SMILES:   S(=O)(=O)(NCCNS(=O)(=O)c1cc2CCN(S(=O)(=O)C)c2cc1)c1cc2CCN(S(
=O)(=O)C)c2cc1
InChI:   InChI=1/C20H26N4O8S4/c1-33(25,26)23-11-7-15-13-17(3-5-19(15)23)35(29,30)21-9-10-22-36(31,32)18-4-6-20-16(14-18)8-12-24(20)34(2,27)28/h3-6,13-14,21-22H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.712 g/mol  logS: -3.05004  SlogP: -0.41246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941164  Sterimol/B1: 2.43824  Sterimol/B2: 4.82735  Sterimol/B3: 5.46451
  Sterimol/B4: 9.89346  Sterimol/L: 20.3106 
 
 Surface and Volume Properties
  Accessible surface: 807.709  Positive charged surface: 432.536  Negative charged surface: 375.172  Volume: 456.375
  Hydrophobic surface: 517.886  Hydrophilic surface: 289.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.