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CHEMDIV-ZINC06839711

 MMsINC code: MMs01045448
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)NCc2ccc(OC)cc2)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O4S/c1-23-19-15-5-3-4-6-17(15)28(25,26)12-16(19)18(22-23)20(24)21-11-13-7-9-14(27-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.49053  SlogP: 3.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336384  Sterimol/B1: 2.06646  Sterimol/B2: 3.50937  Sterimol/B3: 4.00385
  Sterimol/B4: 7.66819  Sterimol/L: 20.1932 
 
 Surface and Volume Properties
  Accessible surface: 637.03  Positive charged surface: 397.025  Negative charged surface: 240.005  Volume: 351.125
  Hydrophobic surface: 488.115  Hydrophilic surface: 148.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.