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COMGENEX-ZINC04735271

 MMsINC code: MMs01156554
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(=CC(=O)N1C)C
InChI:   InChI=1/C14H16N2O2S/c1-10-7-13(17)16(2)14(15-10)19-9-11-5-4-6-12(8-11)18-3/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.73289  SlogP: 2.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785081  Sterimol/B1: 2.0364  Sterimol/B2: 3.48496  Sterimol/B3: 4.65224
  Sterimol/B4: 7.6327  Sterimol/L: 15.4369 
 
 Surface and Volume Properties
  Accessible surface: 520.859  Positive charged surface: 357.76  Negative charged surface: 163.099  Volume: 264.25
  Hydrophobic surface: 431.716  Hydrophilic surface: 89.143
 
 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.