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CHEMBRIDGE-ZINC01820216

 MMsINC code: MMs00698739
Type: Neutral
Formula: C20H20N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCC)N(CC=C)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C20H20N2OS2/c1-3-11-22-19(23)16-15-10-9-13-7-5-6-8-14(13)17(15)25-18(16)21-20(22)24-12-4-2/h3,5-8H,1,4,9-12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -7.05105  SlogP: 5.28614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274407  Sterimol/B1: 2.04757  Sterimol/B2: 3.002  Sterimol/B3: 3.2861
  Sterimol/B4: 10.0671  Sterimol/L: 17.4637 
 
 Surface and Volume Properties
  Accessible surface: 624.273  Positive charged surface: 380.691  Negative charged surface: 243.583  Volume: 346.625
  Hydrophobic surface: 490.553  Hydrophilic surface: 133.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.