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CHEMDIV-ZINC03009267

 MMsINC code: MMs00901711
Type: Neutral
Formula: C18H13F2N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)c2ccc(F)cc2)C1
InChI:   InChI=1/C18H13F2N3O3S/c19-12-3-1-11(2-4-12)18(24)21-17-15-9-27(25,26)10-16(15)22-23(17)14-7-5-13(20)6-8-14/h1-8H,9-10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.886 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: 0.0670779  Sterimol/B1: 2.4259  Sterimol/B2: 4.45683  Sterimol/B3: 5.20686
  Sterimol/B4: 9.26587  Sterimol/L: 14.4376 
 
 Surface and Volume Properties
  Accessible surface: 584.203  Positive charged surface: 265.237  Negative charged surface: 318.966  Volume: 314.25
  Hydrophobic surface: 475.269  Hydrophilic surface: 108.934
 
 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.