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IFLAB-ZINC02708628

 MMsINC code: MMs01997707
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(=O)(=O)(NC1CCCCC1n1nnc(c1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O2S/c1-16-11-13-18(14-12-16)28(26,27)23-19-9-5-6-10-21(19)25-15-20(22-24-25)17-7-3-2-4-8-17/h2-4,7-8,11-15,19,21,23H,5-6,9-10H2,1H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.69253  SlogP: 3.81122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183388  Sterimol/B1: 2.77418  Sterimol/B2: 3.12856  Sterimol/B3: 5.65295
  Sterimol/B4: 6.72021  Sterimol/L: 14.711 
 
 Surface and Volume Properties
  Accessible surface: 576.29  Positive charged surface: 345.323  Negative charged surface: 230.967  Volume: 373.75
  Hydrophobic surface: 469.094  Hydrophilic surface: 107.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.