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KEYORGANICS-ZINC01391721

 MMsINC code: MMs02100157
Type: Neutral
Formula: C18H19FN4O2S2
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C1=NNC(=S)N1CC)c1ccc(F)cc1
InChI:   InChI=1/C18H19FN4O2S2/c1-2-23-17(20-21-18(23)26)16(12-13-6-4-3-5-7-13)22-27(24,25)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H,21,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.37845  SlogP: 2.23877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19731  Sterimol/B1: 2.36542  Sterimol/B2: 3.16793  Sterimol/B3: 5.67631
  Sterimol/B4: 8.21119  Sterimol/L: 14.942 
 
 Surface and Volume Properties
  Accessible surface: 585.508  Positive charged surface: 273.674  Negative charged surface: 311.833  Volume: 356.375
  Hydrophobic surface: 396.145  Hydrophilic surface: 189.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.