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CHEMDIV-ZINC06839767

 MMsINC code: MMs01045466
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)NCc2cc(OC)ccc2)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O4S/c1-23-19-15-8-3-4-9-17(15)28(25,26)12-16(19)18(22-23)20(24)21-11-13-6-5-7-14(10-13)27-2/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)=105.478 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: 0.0408394  Sterimol/B1: 2.0717  Sterimol/B2: 3.5331  Sterimol/B3: 4.26847
  Sterimol/B4: 7.61174  Sterimol/L: 19.5648 
 
 Surface and Volume Properties
  Accessible surface: 638.306  Positive charged surface: 398.887  Negative charged surface: 239.419  Volume: 350
  Hydrophobic surface: 489.372  Hydrophilic surface: 148.934
 
 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.