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ASINEX-ZINC00917931

 MMsINC code: MMs00219590
Type: Neutral
Formula: C17H18F3N3O3S
SMILES:   S(CCC(=O)NCC1OCCC1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C17H18F3N3O3S/c18-17(19,20)14-9-12(13-4-2-7-26-13)22-16(23-14)27-8-5-15(24)21-10-11-3-1-6-25-11/h2,4,7,9,11H,1,3,5-6,8,10H2,(H,21,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.409 g/mol  logS: -5.83249  SlogP: 3.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130593  Sterimol/B1: 2.38402  Sterimol/B2: 2.98991  Sterimol/B3: 3.32397
  Sterimol/B4: 7.40179  Sterimol/L: 21.9245 
 
 Surface and Volume Properties
  Accessible surface: 665.239  Positive charged surface: 372.213  Negative charged surface: 293.026  Volume: 338.875
  Hydrophobic surface: 436.433  Hydrophilic surface: 228.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.