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CHEMBRIDGE-ZINC01092679

 MMsINC code: MMs00660054
Type: Neutral
Formula: C20H19N3O4S
SMILES:   s1cccc1CN1C(=O)\C(=C/c2ccc(N3CCOCC3)cc2)\C(=O)NC1=O
InChI:   InChI=1/C20H19N3O4S/c24-18-17(19(25)23(20(26)21-18)13-16-2-1-11-28-16)12-14-3-5-15(6-4-14)22-7-9-27-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,24,26)/b17-12+

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Potential Energy
Epot(MMFF94)=114.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -4.49857  SlogP: 2.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378085  Sterimol/B1: 2.34084  Sterimol/B2: 3.75545  Sterimol/B3: 4.86576
  Sterimol/B4: 5.18718  Sterimol/L: 18.7834 
 
 Surface and Volume Properties
  Accessible surface: 620.875  Positive charged surface: 392.196  Negative charged surface: 228.679  Volume: 352.75
  Hydrophobic surface: 473.172  Hydrophilic surface: 147.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.