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IFLAB-ZINC04119778

 MMsINC code: MMs02017465
Type: Neutral
Formula: C13H13F3N2OS
SMILES:   S(CC)C1=NCCN1C(=O)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H13F3N2OS/c1-2-20-12-17-6-7-18(12)11(19)9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.32 g/mol  logS: -4.48754  SlogP: 3.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207634  Sterimol/B1: 2.38905  Sterimol/B2: 2.56779  Sterimol/B3: 2.70578
  Sterimol/B4: 6.6838  Sterimol/L: 15.7383 
 
 Surface and Volume Properties
  Accessible surface: 501.021  Positive charged surface: 269.68  Negative charged surface: 231.341  Volume: 250.375
  Hydrophobic surface: 299.008  Hydrophilic surface: 202.013
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.