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CHEMBLOCK-ZINC04577465

 MMsINC code: MMs00558678
Type: Neutral
Formula: C17H13FN2O3S
SMILES:   S\1\C(=C/c2oc(cc2)-c2ccccc2F)\C(=O)N/C/1=N/C(=O)CC
InChI:   InChI=1/C17H13FN2O3S/c1-2-15(21)19-17-20-16(22)14(24-17)9-10-7-8-13(23-10)11-5-3-4-6-12(11)18/h3-9H,2H2,1H3,(H,19,20,21,22)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.366 g/mol  logS: -6.2236  SlogP: 3.5822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215316  Sterimol/B1: 2.83292  Sterimol/B2: 3.34012  Sterimol/B3: 4.48372
  Sterimol/B4: 5.69593  Sterimol/L: 18.6269 
 
 Surface and Volume Properties
  Accessible surface: 573.111  Positive charged surface: 330.866  Negative charged surface: 242.245  Volume: 299.5
  Hydrophobic surface: 416.36  Hydrophilic surface: 156.751
 
 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.