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COMGENEX-ZINC06869361

 MMsINC code: MMs01217774
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1cccc1C(=O)N(C(C)C)CCc1onc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3O2S/c1-13(2)22(19(23)16-5-4-12-25-16)11-10-17-20-18(21-24-17)15-8-6-14(3)7-9-15/h4-9,12-13H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.98825  SlogP: 4.19979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316041  Sterimol/B1: 3.40208  Sterimol/B2: 3.81647  Sterimol/B3: 4.64036
  Sterimol/B4: 6.83456  Sterimol/L: 17.4639 
 
 Surface and Volume Properties
  Accessible surface: 614.662  Positive charged surface: 358.137  Negative charged surface: 256.525  Volume: 338.75
  Hydrophobic surface: 507.085  Hydrophilic surface: 107.577
 
 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.