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ASINEX-ZINC00891138

 MMsINC code: MMs00209454
Type: Neutral
Formula: C21H20FN3O4S
SMILES:   S=C(Nc1ccc(F)cc1)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C21H20FN3O4S/c22-15-1-3-16(4-2-15)23-21(30)25(5-6-26)12-14-9-13-10-18-19(29-8-7-28-18)11-17(13)24-20(14)27/h1-4,9-11,26H,5-8,12H2,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.472 g/mol  logS: -5.42357  SlogP: 3.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810709  Sterimol/B1: 3.06479  Sterimol/B2: 4.82853  Sterimol/B3: 4.89534
  Sterimol/B4: 7.82481  Sterimol/L: 16.0614 
 
 Surface and Volume Properties
  Accessible surface: 660.253  Positive charged surface: 430.523  Negative charged surface: 224.455  Volume: 376.125
  Hydrophobic surface: 481.794  Hydrophilic surface: 178.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.