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ASINEX-ZINC00875469

 MMsINC code: MMs00203442
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   S=C(Nc1ccc(F)cc1)N(Cc1cc2c(nc1O)c(cc(c2)C)C)CCO
InChI:   InChI=1/C21H22FN3O2S/c1-13-9-14(2)19-15(10-13)11-16(20(27)24-19)12-25(7-8-26)21(28)23-18-5-3-17(22)4-6-18/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -5.80836  SlogP: 4.15404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162989  Sterimol/B1: 2.56555  Sterimol/B2: 2.59933  Sterimol/B3: 6.27
  Sterimol/B4: 8.62946  Sterimol/L: 15.3399 
 
 Surface and Volume Properties
  Accessible surface: 660.204  Positive charged surface: 400.641  Negative charged surface: 254.565  Volume: 370.125
  Hydrophobic surface: 505.65  Hydrophilic surface: 154.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.