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PUBCHEM-ZINC06505931

 MMsINC code: MMs03775038
Type: Neutral
Formula: C14H13FN4O2S
SMILES:   S(=O)(=O)(N=C(N)N)c1ccc(\N=C\c2ccc(F)cc2)cc1
InChI:   InChI=1/C14H13FN4O2S/c15-11-3-1-10(2-4-11)9-18-12-5-7-13(8-6-12)22(20,21)19-14(16)17/h1-9H,(H4,16,17,19)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -4.17775  SlogP: 1.5384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340674  Sterimol/B1: 2.50145  Sterimol/B2: 3.4211  Sterimol/B3: 3.77334
  Sterimol/B4: 5.11645  Sterimol/L: 18.6652 
 
 Surface and Volume Properties
  Accessible surface: 553.371  Positive charged surface: 296.551  Negative charged surface: 256.82  Volume: 274.25
  Hydrophobic surface: 348.27  Hydrophilic surface: 205.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.