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CHEMDIV-ZINC06818414

 MMsINC code: MMs01041926
Type: Neutral
Formula: C17H15FN4O3S2
SMILES:   s1c(nnc1S(=O)(=O)N(Cc1ccccc1)C)NC(=O)c1ccccc1F
InChI:   InChI=1/C17H15FN4O3S2/c1-22(11-12-7-3-2-4-8-12)27(24,25)17-21-20-16(26-17)19-15(23)13-9-5-6-10-14(13)18/h2-10H,11H2,1H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -5.87126  SlogP: 3.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306903  Sterimol/B1: 2.0418  Sterimol/B2: 3.19742  Sterimol/B3: 4.40937
  Sterimol/B4: 6.33962  Sterimol/L: 20.9757 
 
 Surface and Volume Properties
  Accessible surface: 626.902  Positive charged surface: 316.096  Negative charged surface: 310.806  Volume: 337.125
  Hydrophobic surface: 480.405  Hydrophilic surface: 146.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.