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CHEMDIV-ZINC05022533

 MMsINC code: MMs00979509
Type: Neutral
Formula: C21H24FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCC(C)C1C)-c1ccccc1F)C
InChI:   InChI=1/C21H24FN3OS/c1-12-7-6-10-17(13(12)2)23-20(26)18-11-15-19(24-25(3)21(15)27-18)14-8-4-5-9-16(14)22/h4-5,8-9,11-13,17H,6-7,10H2,1-3H3,(H,23,26)/t12-,13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -7.1572  SlogP: 5.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509749  Sterimol/B1: 2.61914  Sterimol/B2: 4.31938  Sterimol/B3: 5.34829
  Sterimol/B4: 7.26583  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 646.954  Positive charged surface: 391.932  Negative charged surface: 249.907  Volume: 368.5
  Hydrophobic surface: 558.683  Hydrophilic surface: 88.271
 
 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.