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CHEMDIV-ZINC03009343

 MMsINC code: MMs00901744
Type: Neutral
Formula: C22H23FN4O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1n(nc2c1CS(=O)(=O)C2)-c1c
cc(F)cc1
InChI:   InChI=1/C22H23FN4O5S2/c1-3-26(4-2)34(31,32)18-11-5-15(6-12-18)22(28)24-21-19-13-33(29,30)14-20(19)25-27(21)17-9-7-16(23)8-10-17/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=135.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.579 g/mol  logS: -5.04305  SlogP: 3.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527015  Sterimol/B1: 2.60959  Sterimol/B2: 5.09446  Sterimol/B3: 5.62068
  Sterimol/B4: 8.60279  Sterimol/L: 18.224 
 
 Surface and Volume Properties
  Accessible surface: 731.23  Positive charged surface: 381.14  Negative charged surface: 350.09  Volume: 425.5
  Hydrophobic surface: 524.928  Hydrophilic surface: 206.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.