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COMGENEX-ZINC04573329

 MMsINC code: MMs01148174
Type: Neutral
Formula: C22H25FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(ccc2)C)C1c1cc(F)ccc1)C(=O)NC(CC)C
InChI:   InChI=1/C22H25FN2O2S/c1-4-15(3)24-20(26)19-13-28-22(17-9-6-10-18(23)12-17)25(19)21(27)16-8-5-7-14(2)11-16/h5-12,15,19,22H,4,13H2,1-3H3,(H,24,26)/t15-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.518 g/mol  logS: -6.01203  SlogP: 4.40072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178298  Sterimol/B1: 4.69656  Sterimol/B2: 5.00499  Sterimol/B3: 5.3468
  Sterimol/B4: 6.12145  Sterimol/L: 16.3214 
 
 Surface and Volume Properties
  Accessible surface: 633.674  Positive charged surface: 380.958  Negative charged surface: 252.716  Volume: 378.25
  Hydrophobic surface: 514.52  Hydrophilic surface: 119.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.