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IBS-ZINC01276191

 MMsINC code: MMs01765645
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1cccc1C(=O)N(Cc1cc2c(nc1O)cccc2)C(C)(C)C
InChI:   InChI=1/C19H20N2O2S/c1-19(2,3)21(18(23)16-9-6-10-24-16)12-14-11-13-7-4-5-8-15(13)20-17(14)22/h4-11H,12H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.51907  SlogP: 4.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120404  Sterimol/B1: 2.2377  Sterimol/B2: 2.72543  Sterimol/B3: 4.6765
  Sterimol/B4: 7.95549  Sterimol/L: 15.7505 
 
 Surface and Volume Properties
  Accessible surface: 533.338  Positive charged surface: 293.612  Negative charged surface: 234.557  Volume: 316
  Hydrophobic surface: 425.553  Hydrophilic surface: 107.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.