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ASINEX-ZINC04483018

 MMsINC code: MMs00340510
Type: Neutral
Formula: C20H18FN3O3S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C20H18FN3O3S/c1-13(25)23-8-10-24(11-9-23)20-22-19(26)18(28-20)12-16-6-7-17(27-16)14-2-4-15(21)5-3-14/h2-7,12H,8-11H2,1H3/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -5.74395  SlogP: 3.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124519  Sterimol/B1: 3.20045  Sterimol/B2: 3.22091  Sterimol/B3: 5.04749
  Sterimol/B4: 5.84797  Sterimol/L: 20.3334 
 
 Surface and Volume Properties
  Accessible surface: 643.04  Positive charged surface: 379.102  Negative charged surface: 263.938  Volume: 354
  Hydrophobic surface: 508.659  Hydrophilic surface: 134.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.