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COMGENEX-ZINC05091258

 MMsINC code: MMs01173612
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O2S/c1-4-13(2)20-19(23)17-12-16(18-6-5-11-25-18)21-22(17)14-7-9-15(24-3)10-8-14/h5-13H,4H2,1-3H3,(H,20,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -4.76214  SlogP: 4.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927531  Sterimol/B1: 2.01391  Sterimol/B2: 3.06601  Sterimol/B3: 5.58022
  Sterimol/B4: 11.6406  Sterimol/L: 15.2168 
 
 Surface and Volume Properties
  Accessible surface: 636.243  Positive charged surface: 380.262  Negative charged surface: 255.981  Volume: 343
  Hydrophobic surface: 540.862  Hydrophilic surface: 95.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.