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MAYBRIDGE-ZINC00080294

 MMsINC code: MMs02128775
Type: Neutral
Formula: C13H11FN2O2S2
SMILES:   s1ccc(NC(=S)Nc2cc(F)ccc2)c1C(OC)=O
InChI:   InChI=1/C13H11FN2O2S2/c1-18-12(17)11-10(5-6-20-11)16-13(19)15-9-4-2-3-8(14)7-9/h2-7H,1H3,(H2,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -4.95207  SlogP: 3.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797216  Sterimol/B1: 2.07729  Sterimol/B2: 3.74138  Sterimol/B3: 4.09303
  Sterimol/B4: 7.86842  Sterimol/L: 15.5724 
 
 Surface and Volume Properties
  Accessible surface: 516.674  Positive charged surface: 271.485  Negative charged surface: 245.189  Volume: 259.375
  Hydrophobic surface: 405.423  Hydrophilic surface: 111.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.