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CHEMDIV-ZINC04911774

 MMsINC code: MMs00965042
Type: Tautomer
Formula: C19H16N4OS2
SMILES:   s1cccc1CNC(=O)c1ccc(cc1)CSc1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C19H16N4OS2/c24-18(21-10-15-2-1-9-25-15)14-5-3-13(4-6-14)12-26-19-22-16-7-8-20-11-17(16)23-19/h1-9,11,20H,10,12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -5.65818  SlogP: 4.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294681  Sterimol/B1: 2.28428  Sterimol/B2: 3.46848  Sterimol/B3: 4.21969
  Sterimol/B4: 7.20241  Sterimol/L: 21.3978 
 
 Surface and Volume Properties
  Accessible surface: 661.454  Positive charged surface: 334.033  Negative charged surface: 327.421  Volume: 344
  Hydrophobic surface: 518.851  Hydrophilic surface: 142.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00965041
CHEMDIV-ZINC04911774