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ENAMINE-ZINC03196061

MMsINC code: MMs01302938

Type: Neutral
Formula: C19H10N2O3S
SMILES:   s1c2c(nc1C(C(=O)C=1Oc3c(cccc3)C(=O)C=1)C#N)cccc2
InChI:   InChI=1/C19H10N2O3S/c20-10-12(19-21-13-6-2-4-8-17(13)25-19)18(23)16-9-14(22)11-5-1-3-7-15(11)24-16/h1-9,12H/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.366 g/mol  logS: -5.71017  SlogP: 3.63178  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0462555  Sterimol/B1: 2.90553  Sterimol/B2: 3.57116  Sterimol/B3: 5.31578
  Sterimol/B4: 5.8909  Sterimol/L: 17.9822 
 
 Surface and Volume Properties
  Accessible surface: 580.176  Positive charged surface: 266.291  Negative charged surface: 313.886  Volume: 304.25
  Hydrophobic surface: 427.919  Hydrophilic surface: 152.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.