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CHEMDIV-ZINC04224676

 MMsINC code: MMs00932610
Type: Neutral
Formula: C22H28FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C2CCC(CC2)CCCC)C1
InChI:   InChI=1/C22H28FN3O2S/c1-2-3-4-15-5-7-16(8-6-15)22(27)24-21-19-13-29(28)14-20(19)25-26(21)18-11-9-17(23)10-12-18/h9-12,15-16H,2-8,13-14H2,1H3,(H,24,27)/t15-,16+,29-/m0/s1

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Potential Energy
Epot(MMFF94)=124.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -6.77205  SlogP: 5.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226931  Sterimol/B1: 2.7767  Sterimol/B2: 5.71763  Sterimol/B3: 6.66169
  Sterimol/B4: 8.48228  Sterimol/L: 15.3875 
 
 Surface and Volume Properties
  Accessible surface: 683.681  Positive charged surface: 457.97  Negative charged surface: 225.711  Volume: 388.75
  Hydrophobic surface: 588.112  Hydrophilic surface: 95.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.