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ENAMINE-ZINC02249857

 MMsINC code: MMs01248920
Type: Neutral
Formula: C23H16ClFN4O3S
SMILES:   Clc1cc(-n2c3nc4c(nc3c(S(=O)(=O)c3ccc(F)cc3)c2N)cccc4)ccc1OC
InChI:   InChI=1/C23H16ClFN4O3S/c1-32-19-11-8-14(12-16(19)24)29-22(26)21(33(30,31)15-9-6-13(25)7-10-15)20-23(29)28-18-5-3-2-4-17(18)27-20/h2-12H,26H2,1H3

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Potential Energy
Epot(MMFF94)=161.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.923 g/mol  logS: -7.44661  SlogP: 4.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093055  Sterimol/B1: 4.35318  Sterimol/B2: 4.69011  Sterimol/B3: 5.06116
  Sterimol/B4: 8.95896  Sterimol/L: 17.0881 
 
 Surface and Volume Properties
  Accessible surface: 705.331  Positive charged surface: 353.307  Negative charged surface: 352.024  Volume: 402.375
  Hydrophobic surface: 584.174  Hydrophilic surface: 121.157
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.