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CHEMBLOCK-ZINC04776126

 MMsINC code: MMs00578891
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1cccc1C1CC(=O)C2C(=Nc3c(N=C2C)cccc3)C1
InChI:   InChI=1/C18H16N2OS/c1-11-18-15(20-14-6-3-2-5-13(14)19-11)9-12(10-16(18)21)17-7-4-8-22-17/h2-8,12,18H,9-10H2,1H3/t12-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -3.96347  SlogP: 4.6895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663266  Sterimol/B1: 2.07154  Sterimol/B2: 2.66079  Sterimol/B3: 4.16998
  Sterimol/B4: 7.63657  Sterimol/L: 15.9802 
 
 Surface and Volume Properties
  Accessible surface: 524.552  Positive charged surface: 288.361  Negative charged surface: 236.191  Volume: 291.75
  Hydrophobic surface: 474.356  Hydrophilic surface: 50.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.