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CHEMBRIDGE-ZINC03878268

 MMsINC code: MMs00755857
Type: Neutral
Formula: C21H18N2S
SMILES:   s1c2c(nc1\C=C\c1ccc(N(C)C)cc1)c1c(cc2)cccc1
InChI:   InChI=1/C21H18N2S/c1-23(2)17-11-7-15(8-12-17)9-14-20-22-21-18-6-4-3-5-16(18)10-13-19(21)24-20/h3-14H,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.455 g/mol  logS: -5.95438  SlogP: 5.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260827  Sterimol/B1: 2.37528  Sterimol/B2: 2.51486  Sterimol/B3: 4.3671
  Sterimol/B4: 5.56723  Sterimol/L: 19.7471 
 
 Surface and Volume Properties
  Accessible surface: 605.277  Positive charged surface: 355.551  Negative charged surface: 239.11  Volume: 330.875
  Hydrophobic surface: 578.204  Hydrophilic surface: 27.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.