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IFLAB-ZINC04305694

 MMsINC code: MMs02038550
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H22N4O2S/c27-21(24-14-17-7-3-4-11-23-17)22(28)25-15-19(20-9-5-13-29-20)26-12-10-16-6-1-2-8-18(16)26/h1-9,11,13,19H,10,12,14-15H2,(H,24,27)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -4.07855  SlogP: 3.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053543  Sterimol/B1: 2.53507  Sterimol/B2: 3.25669  Sterimol/B3: 4.17813
  Sterimol/B4: 11.0517  Sterimol/L: 17.727 
 
 Surface and Volume Properties
  Accessible surface: 681.179  Positive charged surface: 414.244  Negative charged surface: 266.934  Volume: 383.875
  Hydrophobic surface: 575.637  Hydrophilic surface: 105.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.