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CHEMDIV-ZINC03009265

 MMsINC code: MMs00901710
Type: Neutral
Formula: C18H13F2N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)c2ccccc2F)C1
InChI:   InChI=1/C18H13F2N3O3S/c19-11-5-7-12(8-6-11)23-17(14-9-27(25,26)10-16(14)22-23)21-18(24)13-3-1-2-4-15(13)20/h1-8H,9-10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.382 g/mol  logS: -4.77005  SlogP: 3.364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683386  Sterimol/B1: 3.41801  Sterimol/B2: 3.48119  Sterimol/B3: 6.74854
  Sterimol/B4: 7.74753  Sterimol/L: 14.1258 
 
 Surface and Volume Properties
  Accessible surface: 576.16  Positive charged surface: 270.852  Negative charged surface: 305.308  Volume: 311.875
  Hydrophobic surface: 469.316  Hydrophilic surface: 106.844
 
 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.