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ASINEX-ZINC04861435

 MMsINC code: MMs00388119
Type: Neutral
Formula: C18H25F3N2O3S
SMILES:   s1c(ccc1C)C(N(C(=O)C(F)(F)F)CCOC)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H25F3N2O3S/c1-12-8-9-14(27-12)15(16(24)22-13-6-4-3-5-7-13)23(10-11-26-2)17(25)18(19,20)21/h8-9,13,15H,3-7,10-11H2,1-2H3,(H,22,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.469 g/mol  logS: -4.41442  SlogP: 4.09922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144479  Sterimol/B1: 2.2911  Sterimol/B2: 4.21042  Sterimol/B3: 4.48399
  Sterimol/B4: 12.1601  Sterimol/L: 14.1229 
 
 Surface and Volume Properties
  Accessible surface: 630.402  Positive charged surface: 417.155  Negative charged surface: 213.247  Volume: 355.75
  Hydrophobic surface: 523.397  Hydrophilic surface: 107.005
 
 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.