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NCID-ZINC01709764

 MMsINC code: MMs02337091
Type: Neutral
Formula: C22H28N6O6S3
SMILES:   S(=O)(=O)(N(CCNS(=O)(=O)c1ccc(N)cc1)CCNS(=O)(=O)c1ccc(N)cc1)
c1ccc(N)cc1
InChI:   InChI=1/C22H28N6O6S3/c23-17-1-7-20(8-2-17)35(29,30)26-13-15-28(37(33,34)22-11-5-19(25)6-12-22)16-14-27-36(31,32)21-9-3-18(24)4-10-21/h1-12,26-27H,13-16,23-25H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.7 g/mol  logS: -3.72572  SlogP: 0.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731472  Sterimol/B1: 3.50241  Sterimol/B2: 4.89407  Sterimol/B3: 6.07535
  Sterimol/B4: 7.97955  Sterimol/L: 20.3939 
 
 Surface and Volume Properties
  Accessible surface: 794.201  Positive charged surface: 437.938  Negative charged surface: 356.263  Volume: 478.25
  Hydrophobic surface: 404.756  Hydrophilic surface: 389.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.