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CHEMBRIDGE-ZINC01177845

 MMsINC code: MMs00681050
Type: Neutral
Formula: C20H18FNO2S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(C2CCCCC2)C1=S
InChI:   InChI=1/C20H18FNO2S2/c21-14-8-6-13(7-9-14)17-11-10-16(24-17)12-18-19(23)22(20(25)26-18)15-4-2-1-3-5-15/h6-12,15H,1-5H2/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.499 g/mol  logS: -8.15082  SlogP: 5.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054985  Sterimol/B1: 3.2751  Sterimol/B2: 3.96237  Sterimol/B3: 4.53083
  Sterimol/B4: 7.68727  Sterimol/L: 14.8937 
 
 Surface and Volume Properties
  Accessible surface: 607.74  Positive charged surface: 311.186  Negative charged surface: 296.554  Volume: 346.625
  Hydrophobic surface: 496.23  Hydrophilic surface: 111.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.