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COMGENEX-ZINC04379705

 MMsINC code: MMs01135243
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(=CC(=O)N1C)C(C)C
InChI:   InChI=1/C16H20N2O2S/c1-11(2)14-9-15(19)18(3)16(17-14)21-10-12-5-7-13(20-4)8-6-12/h5-9,11H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.13643  SlogP: 3.5627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803468  Sterimol/B1: 2.40562  Sterimol/B2: 2.51635  Sterimol/B3: 5.42382
  Sterimol/B4: 8.27561  Sterimol/L: 16.4344 
 
 Surface and Volume Properties
  Accessible surface: 563.169  Positive charged surface: 385.342  Negative charged surface: 177.827  Volume: 297.375
  Hydrophobic surface: 438.15  Hydrophilic surface: 125.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.