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ASINEX-ZINC00905665

 MMsINC code: MMs00214818
Type: Tautomer
Formula: C24H28FN3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O
)c1ccc(F)cc1
InChI:   InChI=1/C24H28FN3O5S/c1-26(2)14-5-15-28-21(16-6-10-18(25)11-7-16)20(23(30)24(28)31)22(29)17-8-12-19(13-9-17)34(32,33)27(3)4/h6-13,21,29H,5,14-15H2,1-4H3/b22-20-/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.568 g/mol  logS: -4.1708  SlogP: 2.5449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107673  Sterimol/B1: 2.58808  Sterimol/B2: 3.44641  Sterimol/B3: 5.5497
  Sterimol/B4: 8.41103  Sterimol/L: 18.5949 
 
 Surface and Volume Properties
  Accessible surface: 707.476  Positive charged surface: 490.784  Negative charged surface: 216.692  Volume: 443.375
  Hydrophobic surface: 534.765  Hydrophilic surface: 172.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:


MMs00214816
ASINEX-ZINC00905665