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IFLAB-ZINC04106067

 MMsINC code: MMs02016279
Type: Neutral
Formula: C18H13F2N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)c2cc(F)ccc2)C1
InChI:   InChI=1/C18H13F2N3O2S/c19-12-4-6-14(7-5-12)23-17(15-9-26(25)10-16(15)22-23)21-18(24)11-2-1-3-13(20)8-11/h1-8H,9-10H2,(H,21,24)/t26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.383 g/mol  logS: -4.91953  SlogP: 3.6979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567048  Sterimol/B1: 2.51283  Sterimol/B2: 3.60094  Sterimol/B3: 6.47208
  Sterimol/B4: 8.0432  Sterimol/L: 13.6758 
 
 Surface and Volume Properties
  Accessible surface: 570.558  Positive charged surface: 292.771  Negative charged surface: 277.786  Volume: 311
  Hydrophobic surface: 485.777  Hydrophilic surface: 84.781
 
 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.