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CHEMDIV-ZINC06752166

 MMsINC code: MMs01015307
Type: Neutral
Formula: C17H16FN3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)Nc3ccc(F)cc3)C)ccc2nc1C
InChI:   InChI=1/C17H16FN3O3S2/c1-11-19-15-8-7-14(9-16(15)25-11)26(23,24)21(2)10-17(22)20-13-5-3-12(18)4-6-13/h3-9H,10H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -4.26725  SlogP: 3.00302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152138  Sterimol/B1: 3.37095  Sterimol/B2: 4.21539  Sterimol/B3: 4.38508
  Sterimol/B4: 8.60765  Sterimol/L: 13.9539 
 
 Surface and Volume Properties
  Accessible surface: 598.953  Positive charged surface: 334.294  Negative charged surface: 264.659  Volume: 331.5
  Hydrophobic surface: 488.708  Hydrophilic surface: 110.245
 
 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.