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PUBCHEM-ZINC06537388

 MMsINC code: MMs03787850
Type: Neutral
Formula: C12H12FN3O4S
SMILES:   S(=O)(=O)(NC(Cc1[nH]cnc1)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C12H12FN3O4S/c13-8-1-3-10(4-2-8)21(19,20)16-11(12(17)18)5-9-6-14-7-15-9/h1-4,6-7,11,16H,5H2,(H,14,15)(H,17,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.309 g/mol  logS: -2.10019  SlogP: 0.52297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31258  Sterimol/B1: 4.24528  Sterimol/B2: 4.28448  Sterimol/B3: 4.37512
  Sterimol/B4: 5.47985  Sterimol/L: 12.1651 
 
 Surface and Volume Properties
  Accessible surface: 456.77  Positive charged surface: 261.863  Negative charged surface: 194.906  Volume: 253.625
  Hydrophobic surface: 264.273  Hydrophilic surface: 192.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.