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ASINEX-ZINC00922332

 MMsINC code: MMs00221828
Type: Neutral
Formula: C22H23FN4O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C22H23FN4O4S2/c23-17-7-5-16(6-8-17)21-25-26-22(31-21)32-15-20(28)24-18-9-11-19(12-10-18)33(29,30)27-13-3-1-2-4-14-27/h5-12H,1-4,13-15H2,(H,24,28)

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Potential Energy
Epot(MMFF94)=93.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.58 g/mol  logS: -8.13594  SlogP: 4.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145618  Sterimol/B1: 2.75582  Sterimol/B2: 3.47234  Sterimol/B3: 4.73296
  Sterimol/B4: 5.01604  Sterimol/L: 25.9469 
 
 Surface and Volume Properties
  Accessible surface: 748.972  Positive charged surface: 413.802  Negative charged surface: 335.17  Volume: 419.875
  Hydrophobic surface: 555.71  Hydrophilic surface: 193.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.