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ASINEX-ZINC00933158

 MMsINC code: MMs00225735
Type: Neutral
Formula: C25H33FN2O4S2
SMILES:   S(=O)(=O)(N(Cc1ccc(F)cc1)CCC=1CCCCC=1)c1ccc(S(=O)(=O)NC(CC)C
)cc1
InChI:   InChI=1/C25H33FN2O4S2/c1-3-20(2)27-33(29,30)24-13-15-25(16-14-24)34(31,32)28(18-17-21-7-5-4-6-8-21)19-22-9-11-23(26)12-10-22/h7,9-16,20,27H,3-6,8,17-19H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.679 g/mol  logS: -6.02284  SlogP: 5.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527744  Sterimol/B1: 2.98154  Sterimol/B2: 5.30784  Sterimol/B3: 6.70584
  Sterimol/B4: 8.06881  Sterimol/L: 18.9973 
 
 Surface and Volume Properties
  Accessible surface: 771.295  Positive charged surface: 453.312  Negative charged surface: 317.984  Volume: 469
  Hydrophobic surface: 598.069  Hydrophilic surface: 173.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.