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ASINEX-ZINC00934006

 MMsINC code: MMs00226156
Type: Neutral
Formula: C28H31FN2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccccc1F)CCC=1CCCCC=1)c1ccc(S(=O)(=O)NCc2ccccc
2)cc1
InChI:   InChI=1/C28H31FN2O4S2/c29-28-14-8-7-13-25(28)22-31(20-19-23-9-3-1-4-10-23)37(34,35)27-17-15-26(16-18-27)36(32,33)30-21-24-11-5-2-6-12-24/h2,5-9,11-18,30H,1,3-4,10,19-22H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.696 g/mol  logS: -6.93455  SlogP: 5.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885384  Sterimol/B1: 4.68574  Sterimol/B2: 4.75213  Sterimol/B3: 4.9757
  Sterimol/B4: 8.36364  Sterimol/L: 20.236 
 
 Surface and Volume Properties
  Accessible surface: 822.429  Positive charged surface: 468.409  Negative charged surface: 354.02  Volume: 497
  Hydrophobic surface: 668.864  Hydrophilic surface: 153.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.