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CHEMDIV-ZINC04716279

 MMsINC code: MMs00944222
Type: Neutral
Formula: C21H25FN2OS
SMILES:   S(Cc1ccccc1F)c1ncccc1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C21H25FN2OS/c1-14-7-5-11-19(15(14)2)24-20(25)17-9-6-12-23-21(17)26-13-16-8-3-4-10-18(16)22/h3-4,6,8-10,12,14-15,19H,5,7,11,13H2,1-2H3,(H,24,25)/t14-,15+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7419 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: 0.0799359  Sterimol/B1: 3.00566  Sterimol/B2: 4.30984  Sterimol/B3: 4.9154
  Sterimol/B4: 7.58304  Sterimol/L: 17.221 
 
 Surface and Volume Properties
  Accessible surface: 651.212  Positive charged surface: 420.584  Negative charged surface: 230.628  Volume: 362.5
  Hydrophobic surface: 558.506  Hydrophilic surface: 92.706
 
 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.