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PUBCHEM-ZINC05740104

 MMsINC code: MMs03367950
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1c2c(nc1NC(=O)CSc1ncnc3sc4CCCCc4c13)cccc2
InChI:   InChI=1/C19H16N4OS3/c24-15(23-19-22-12-6-2-4-8-14(12)27-19)9-25-17-16-11-5-1-3-7-13(11)26-18(16)21-10-20-17/h2,4,6,8,10H,1,3,5,7,9H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=72.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -8.25742  SlogP: 4.91054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812072  Sterimol/B1: 2.93767  Sterimol/B2: 2.98273  Sterimol/B3: 4.50428
  Sterimol/B4: 6.88555  Sterimol/L: 19.8215 
 
 Surface and Volume Properties
  Accessible surface: 642.43  Positive charged surface: 392.773  Negative charged surface: 244.122  Volume: 356.625
  Hydrophobic surface: 474.822  Hydrophilic surface: 167.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.