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ASINEX-ZINC00558198

MMsINC code: MMs00139468

Type: Neutral
Formula: C15H11FN2O2S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1ccccc1OC
InChI:   InChI=1/C15H11FN2O2S/c1-20-12-5-3-2-4-10(12)14(19)18-15-17-11-7-6-9(16)8-13(11)21-15/h2-8H,1H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.329 g/mol  logS: -4.98708  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279916  Sterimol/B1: 2.37193  Sterimol/B2: 2.37844  Sterimol/B3: 2.52047
  Sterimol/B4: 7.47954  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 512.43  Positive charged surface: 294.013  Negative charged surface: 218.416  Volume: 262.875
  Hydrophobic surface: 437.518  Hydrophilic surface: 74.912
 
 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.