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IFLAB-ZINC04479336

 MMsINC code: MMs02052817
Type: Neutral
Formula: C16H13FN2O3S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1cccc(OC)c1OC
InChI:   InChI=1/C16H13FN2O3S/c1-21-12-5-3-4-10(14(12)22-2)15(20)19-16-18-11-7-6-9(17)8-13(11)23-16/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.355 g/mol  logS: -5.03746  SlogP: 3.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101445  Sterimol/B1: 2.26365  Sterimol/B2: 3.10647  Sterimol/B3: 4.72621
  Sterimol/B4: 5.14212  Sterimol/L: 17.8623 
 
 Surface and Volume Properties
  Accessible surface: 546.182  Positive charged surface: 338.966  Negative charged surface: 207.216  Volume: 287
  Hydrophobic surface: 469.449  Hydrophilic surface: 76.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.