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NCID-ZINC01765626

 MMsINC code: MMs02369523
Type: Neutral
Formula: C25H31N3O6S3
SMILES:   S(=O)(=O)(N(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C)
c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O6S3/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24/h4-15,26-27H,16-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.736 g/mol  logS: -5.98484  SlogP: 2.55956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704364  Sterimol/B1: 3.95755  Sterimol/B2: 5.68685  Sterimol/B3: 6.29534
  Sterimol/B4: 6.953  Sterimol/L: 21.489 
 
 Surface and Volume Properties
  Accessible surface: 815.107  Positive charged surface: 420.898  Negative charged surface: 394.21  Volume: 498.875
  Hydrophobic surface: 600.12  Hydrophilic surface: 214.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.