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PUBCHEM-ZINC00610004

 MMsINC code: MMs02712160
Type: Neutral
Formula: C13H11F2N3O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)Nc2cc(F)c(F)cc2)cc1
InChI:   InChI=1/C13H11F2N3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.378 g/mol  logS: -5.28526  SlogP: 2.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559134  Sterimol/B1: 2.50488  Sterimol/B2: 3.95516  Sterimol/B3: 3.96911
  Sterimol/B4: 3.97505  Sterimol/L: 16.882 
 
 Surface and Volume Properties
  Accessible surface: 522.627  Positive charged surface: 242.96  Negative charged surface: 279.667  Volume: 268.75
  Hydrophobic surface: 308.961  Hydrophilic surface: 213.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02712161
PUBCHEM-ZINC00610004