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IBS-ZINC06670235

 MMsINC code: MMs01965641
Type: Neutral
Formula: C15H13FN4O2S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)-c1nn(nn1)Cc1ccc(F)cc1
InChI:   InChI=1/C15H13FN4O2S/c1-23(21,22)14-8-4-12(5-9-14)15-17-19-20(18-15)10-11-2-6-13(16)7-3-11/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -4.1187  SlogP: 2.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599189  Sterimol/B1: 3.31881  Sterimol/B2: 4.34981  Sterimol/B3: 4.40568
  Sterimol/B4: 4.41358  Sterimol/L: 17.1329 
 
 Surface and Volume Properties
  Accessible surface: 552.373  Positive charged surface: 265.093  Negative charged surface: 287.28  Volume: 285.75
  Hydrophobic surface: 416.536  Hydrophilic surface: 135.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.