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PUBCHEM-ZINC04927657

 MMsINC code: MMs03184707
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C20H21N3O2S/c1-13(2)15-8-10-16(11-9-15)21-18(24)12-26-20-23-22-19(25-20)17-7-5-4-6-14(17)3/h4-11,13H,12H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -8.94976  SlogP: 4.89922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138981  Sterimol/B1: 2.10997  Sterimol/B2: 3.25105  Sterimol/B3: 3.44167
  Sterimol/B4: 6.49338  Sterimol/L: 22.7703 
 
 Surface and Volume Properties
  Accessible surface: 662.408  Positive charged surface: 384.558  Negative charged surface: 277.85  Volume: 353.125
  Hydrophobic surface: 488.543  Hydrophilic surface: 173.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.