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COMGENEX-ZINC04379678

 MMsINC code: MMs01135228
Type: Neutral
Formula: C20H20N2OS
SMILES:   s1c2n(CC(C)=C)c(cc2cc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C20H20N2OS/c1-14(2)12-22-18(11-16-8-10-24-20(16)22)19(23)21-9-7-15-5-3-4-6-17(15)13-21/h3-6,8,10-11H,1,7,9,12-13H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.64505  SlogP: 5.01017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074489  Sterimol/B1: 2.4703  Sterimol/B2: 2.92153  Sterimol/B3: 4.2578
  Sterimol/B4: 8.95053  Sterimol/L: 15.4063 
 
 Surface and Volume Properties
  Accessible surface: 576.678  Positive charged surface: 327.758  Negative charged surface: 243.056  Volume: 327.75
  Hydrophobic surface: 518.284  Hydrophilic surface: 58.394
 
 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.