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CHEMDIV-ZINC04716286

 MMsINC code: MMs00944229
Type: Neutral
Formula: C21H25FN2OS
SMILES:   S(Cc1cc(F)ccc1)c1ncccc1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H25FN2OS/c1-14-6-3-10-19(15(14)2)24-20(25)18-9-5-11-23-21(18)26-13-16-7-4-8-17(22)12-16/h4-5,7-9,11-12,14-15,19H,3,6,10,13H2,1-2H3,(H,24,25)/t14-,15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.508 g/mol  logS: -5.85654  SlogP: 5.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916672  Sterimol/B1: 2.76901  Sterimol/B2: 3.12814  Sterimol/B3: 5.36673
  Sterimol/B4: 8.99051  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 649.269  Positive charged surface: 414.548  Negative charged surface: 234.721  Volume: 361.625
  Hydrophobic surface: 555.405  Hydrophilic surface: 93.864
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.