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PUBCHEM-ZINC05680475

 MMsINC code: MMs03345688
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1c2c(nc1SCc1nc(N(CC(O)=O)C)c3c(n1)cccc3)cccc2
InChI:   InChI=1/C19H16N4O2S2/c1-23(10-17(24)25)18-12-6-2-3-7-13(12)20-16(22-18)11-26-19-21-14-8-4-5-9-15(14)27-19/h2-9H,10-11H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -6.2769  SlogP: 4.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570488  Sterimol/B1: 2.19055  Sterimol/B2: 4.62166  Sterimol/B3: 5.73129
  Sterimol/B4: 7.9194  Sterimol/L: 18.0458 
 
 Surface and Volume Properties
  Accessible surface: 652.779  Positive charged surface: 368.886  Negative charged surface: 280.54  Volume: 350.125
  Hydrophobic surface: 460.341  Hydrophilic surface: 192.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03345689
PUBCHEM-ZINC05680475