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CHEMBLOCK-ZINC00053004

 MMsINC code: MMs00490073
Type: Tautomer
Formula: C20H16N2S
SMILES:   s1ccc(C)c1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C20H16N2S/c1-14-12-13-23-19(14)20-21-17(15-8-4-2-5-9-15)18(22-20)16-10-6-3-7-11-16/h2-13H,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -7.24814  SlogP: 5.78062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517996  Sterimol/B1: 2.93408  Sterimol/B2: 3.42079  Sterimol/B3: 4.60822
  Sterimol/B4: 7.12403  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 559.033  Positive charged surface: 304.274  Negative charged surface: 254.759  Volume: 312.625
  Hydrophobic surface: 540.892  Hydrophilic surface: 18.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00490072
CHEMBLOCK-ZINC00053004