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ASINEX-ZINC04125865

 MMsINC code: MMs00306029
Type: Ionized
Formula: C21H22FN2O4S+
SMILES:   s1cccc1C(=O)C=1C(N(CC[NH+]2CCOCC2)C(=O)C=1O)c1ccccc1F
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-2-1-4-14(15)18-17(19(25)16-6-3-13-29-16)20(26)21(27)24(18)8-7-23-9-11-28-12-10-23/h1-6,13,18,26H,7-12H2/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.12923  SlogP: 1.4761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142332  Sterimol/B1: 2.50386  Sterimol/B2: 3.34009  Sterimol/B3: 6.13511
  Sterimol/B4: 7.83628  Sterimol/L: 17.4775 
 
 Surface and Volume Properties
  Accessible surface: 645.903  Positive charged surface: 390.683  Negative charged surface: 255.22  Volume: 377
  Hydrophobic surface: 505.833  Hydrophilic surface: 140.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00306025
ASINEX-ZINC04125865