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CHEMBRIDGE-ZINC04833464

 MMsINC code: MMs00795627
Type: Neutral
Formula: C14H9FN2O2S2
SMILES:   S1CC(=O)N(\N=C\c2oc(cc2)-c2ccc(F)cc2)C1=S
InChI:   InChI=1/C14H9FN2O2S2/c15-10-3-1-9(2-4-10)12-6-5-11(19-12)7-16-17-13(18)8-21-14(17)20/h1-7H,8H2/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.368 g/mol  logS: -6.94326  SlogP: 3.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365973  Sterimol/B1: 3.21132  Sterimol/B2: 3.46556  Sterimol/B3: 5.1095
  Sterimol/B4: 6.129  Sterimol/L: 16.3704 
 
 Surface and Volume Properties
  Accessible surface: 538.173  Positive charged surface: 231.153  Negative charged surface: 307.021  Volume: 268.25
  Hydrophobic surface: 352.759  Hydrophilic surface: 185.414
 
 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.