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MAYBRIDGE-ZINC00150020

 MMsINC code: MMs02141487
Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(=O)(=O)(n1nc(cc1)-c1cc2CCOc2cc1)c1ccccc1
InChI:   InChI=1/C17H14N2O3S/c20-23(21,15-4-2-1-3-5-15)19-10-8-16(18-19)13-6-7-17-14(12-13)9-11-22-17/h1-8,10,12H,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.39131  SlogP: 2.72197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065332  Sterimol/B1: 2.21708  Sterimol/B2: 3.18824  Sterimol/B3: 5.84513
  Sterimol/B4: 6.44161  Sterimol/L: 15.8633 
 
 Surface and Volume Properties
  Accessible surface: 552.023  Positive charged surface: 294.83  Negative charged surface: 257.193  Volume: 292.375
  Hydrophobic surface: 446.501  Hydrophilic surface: 105.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.