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ENAMINE-ZINC03210263

 MMsINC code: MMs01307351
Type: Neutral
Formula: C22H23ClFN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC)cc(F)cc2
InChI:   InChI=1/C22H23ClFN3O2S/c1-3-27(4-2)12-11-25-21(28)14-5-8-16(9-6-14)26-22(29)20-19(23)17-10-7-15(24)13-18(17)30-20/h5-10,13H,3-4,11-12H2,1-2H3,(H,25,28)(H,26,29)

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Potential Energy
Epot(MMFF94)=88.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.962 g/mol  logS: -6.73593  SlogP: 5.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217218  Sterimol/B1: 2.49469  Sterimol/B2: 3.07702  Sterimol/B3: 4.89315
  Sterimol/B4: 5.35915  Sterimol/L: 23.7065 
 
 Surface and Volume Properties
  Accessible surface: 738.173  Positive charged surface: 402.711  Negative charged surface: 329.627  Volume: 403.375
  Hydrophobic surface: 617.176  Hydrophilic surface: 120.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01307352
ENAMINE-ZINC03210263