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PUBCHEM-ZINC04209942

 MMsINC code: MMs03100494
Type: Neutral
Formula: C18H13ClFN3O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)N\N=C\c1cc(F)ccc1)cccc2
InChI:   InChI=1/C18H13ClFN3O2S/c19-16-13-6-1-2-7-14(13)26-17(16)18(25)21-10-15(24)23-22-9-11-4-3-5-12(20)8-11/h1-9H,10H2,(H,21,25)(H,23,24)/b22-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.838 g/mol  logS: -6.39334  SlogP: 3.5739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00122159  Sterimol/B1: 2.37468  Sterimol/B2: 2.37543  Sterimol/B3: 4.29746
  Sterimol/B4: 5.55861  Sterimol/L: 21.532 
 
 Surface and Volume Properties
  Accessible surface: 640.657  Positive charged surface: 304.182  Negative charged surface: 330.94  Volume: 332
  Hydrophobic surface: 513.999  Hydrophilic surface: 126.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.