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PUBCHEM-ZINC06528541

 MMsINC code: MMs03784321
Type: Neutral
Formula: C14H13FN4O2S
SMILES:   S(=O)(=O)(N=C(N)N)c1ccc(\N=C\c2ccccc2F)cc1
InChI:   InChI=1/C14H13FN4O2S/c15-13-4-2-1-3-10(13)9-18-11-5-7-12(8-6-11)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)=24.37 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: 0.0342649  Sterimol/B1: 2.76553  Sterimol/B2: 3.27942  Sterimol/B3: 3.91371
  Sterimol/B4: 4.84974  Sterimol/L: 18.3908 
 
 Surface and Volume Properties
  Accessible surface: 547.602  Positive charged surface: 300.651  Negative charged surface: 246.95  Volume: 271.625
  Hydrophobic surface: 343.037  Hydrophilic surface: 204.565
 
 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.