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CHEMDIV-ZINC06839647

 MMsINC code: MMs01045420
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)Nc2ccccc2OCC)C)-c2c1cccc2
InChI:   InChI=1/C20H19N3O4S/c1-3-27-16-10-6-5-9-15(16)21-20(24)18-14-12-28(25,26)17-11-7-4-8-13(17)19(14)23(2)22-18/h4-11H,3,12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=120.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.8737  SlogP: 3.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337872  Sterimol/B1: 2.01604  Sterimol/B2: 3.45343  Sterimol/B3: 3.92995
  Sterimol/B4: 8.57038  Sterimol/L: 17.3828 
 
 Surface and Volume Properties
  Accessible surface: 647.73  Positive charged surface: 390.891  Negative charged surface: 256.839  Volume: 351.375
  Hydrophobic surface: 491.829  Hydrophilic surface: 155.901
 
 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.