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NCID-ZINC01616771

 MMsINC code: MMs02266146
Type: Tautomer
Formula: C20H26N6S3
SMILES:   s1c(ccc1-c1nc(SCCN(C)C)ncc1)-c1nc(SCCN(C)C)ncc1
InChI:   InChI=1/C20H26N6S3/c1-25(2)11-13-27-19-21-9-7-15(23-19)17-5-6-18(29-17)16-8-10-22-20(24-16)28-14-12-26(3)4/h5-10H,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.668 g/mol  logS: -6.61437  SlogP: 3.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830382  Sterimol/B1: 2.35996  Sterimol/B2: 3.82898  Sterimol/B3: 3.93369
  Sterimol/B4: 4.70214  Sterimol/L: 27.1112 
 
 Surface and Volume Properties
  Accessible surface: 784.803  Positive charged surface: 581.661  Negative charged surface: 203.142  Volume: 423.875
  Hydrophobic surface: 647.815  Hydrophilic surface: 136.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02266145
NCID-ZINC01616771