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PUBCHEM-ZINC05882161

 MMsINC code: MMs03426944
Type: Neutral
Formula: C17H20F2N2OS
SMILES:   S(C(C)C)C=1NC(=O)C(C(C)C)=C(N=1)Cc1c(F)cccc1F
InChI:   InChI=1/C17H20F2N2OS/c1-9(2)15-14(8-11-12(18)6-5-7-13(11)19)20-17(21-16(15)22)23-10(3)4/h5-7,9-10H,8H2,1-4H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.422 g/mol  logS: -6.13438  SlogP: 4.04477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126281  Sterimol/B1: 2.73811  Sterimol/B2: 2.87322  Sterimol/B3: 4.18435
  Sterimol/B4: 8.50755  Sterimol/L: 13.2491 
 
 Surface and Volume Properties
  Accessible surface: 525.478  Positive charged surface: 327.302  Negative charged surface: 198.176  Volume: 309.375
  Hydrophobic surface: 361.241  Hydrophilic surface: 164.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.