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ASINEX-ZINC04570596

 MMsINC code: MMs00352928
Type: Neutral
Formula: C17H23F3N2O3S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)CCOC)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H23F3N2O3S/c1-25-10-9-22(16(24)17(18,19)20)14(13-8-5-11-26-13)15(23)21-12-6-3-2-4-7-12/h5,8,11-12,14H,2-4,6-7,9-10H2,1H3,(H,21,23)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.442 g/mol  logS: -4.10103  SlogP: 3.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12127  Sterimol/B1: 3.96918  Sterimol/B2: 4.10451  Sterimol/B3: 5.41341
  Sterimol/B4: 5.80802  Sterimol/L: 16.1827 
 
 Surface and Volume Properties
  Accessible surface: 595.711  Positive charged surface: 393.698  Negative charged surface: 202.012  Volume: 341.375
  Hydrophobic surface: 478.704  Hydrophilic surface: 117.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.