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ASINEX-ZINC00895317

 MMsINC code: MMs00211098
Type: Neutral
Formula: C21H22FN3O4S
SMILES:   S=C(Nc1ccc(F)cc1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCO
InChI:   InChI=1/C21H22FN3O4S/c1-28-18-10-13-9-14(20(27)24-17(13)11-19(18)29-2)12-25(7-8-26)21(30)23-16-5-3-15(22)4-6-16/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.488 g/mol  logS: -5.60322  SlogP: 2.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987411  Sterimol/B1: 2.49124  Sterimol/B2: 2.70412  Sterimol/B3: 5.57402
  Sterimol/B4: 9.46147  Sterimol/L: 16.7598 
 
 Surface and Volume Properties
  Accessible surface: 681.651  Positive charged surface: 471.983  Negative charged surface: 209.668  Volume: 385.125
  Hydrophobic surface: 523.553  Hydrophilic surface: 158.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.