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PUBCHEM-ZINC01071190

 MMsINC code: MMs02763988
Type: Neutral
Formula: C17H11ClFNO3S2
SMILES:   Clc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(C\1=O)c1ccc(F)cc1
InChI:   InChI=1/C17H11ClFNO3S2/c1-23-13-7-9(6-12(18)15(13)21)8-14-16(22)20(17(24)25-14)11-4-2-10(19)3-5-11/h2-8,21H,1H3/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.862 g/mol  logS: -6.77951  SlogP: 4.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110576  Sterimol/B1: 2.95692  Sterimol/B2: 4.98277  Sterimol/B3: 5.25565
  Sterimol/B4: 5.79415  Sterimol/L: 15.4607 
 
 Surface and Volume Properties
  Accessible surface: 593.664  Positive charged surface: 272.102  Negative charged surface: 321.563  Volume: 319.375
  Hydrophobic surface: 417.672  Hydrophilic surface: 175.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.