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CHEMDIV-ZINC03009747

 MMsINC code: MMs00901919
Type: Neutral
Formula: C13H12FN3OS2
SMILES:   S1C2=NC(=O)CCCN2N=C1SCc1cc(F)ccc1
InChI:   InChI=1/C13H12FN3OS2/c14-10-4-1-3-9(7-10)8-19-13-16-17-6-2-5-11(18)15-12(17)20-13/h1,3-4,7H,2,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -4.67742  SlogP: 3.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051679  Sterimol/B1: 2.26864  Sterimol/B2: 3.73298  Sterimol/B3: 4.24931
  Sterimol/B4: 4.5956  Sterimol/L: 16.8994 
 
 Surface and Volume Properties
  Accessible surface: 516.584  Positive charged surface: 263.593  Negative charged surface: 252.991  Volume: 261.625
  Hydrophobic surface: 339.818  Hydrophilic surface: 176.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.