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AURORAFEINCHEMIE-ZINC05858266

 MMsINC code: MMs00476535
Type: Neutral
Formula: C18H16FN3O3S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C
InChI:   InChI=1/C18H16FN3O3S/c1-9(22-16(24)11-4-2-3-5-12(11)17(22)25)15(23)21-18-20-13-7-6-10(19)8-14(13)26-18/h2-3,6-9,11-12H,4-5H2,1H3,(H,20,21,23)/t9-,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -4.0302  SlogP: 2.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449483  Sterimol/B1: 2.11731  Sterimol/B2: 2.50774  Sterimol/B3: 4.83508
  Sterimol/B4: 7.33442  Sterimol/L: 18.2421 
 
 Surface and Volume Properties
  Accessible surface: 585.121  Positive charged surface: 323.82  Negative charged surface: 261.301  Volume: 321.25
  Hydrophobic surface: 410.725  Hydrophilic surface: 174.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.