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IFLAB-ZINC04305714

 MMsINC code: MMs02038554
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCc1ccncc1
InChI:   InChI=1/C22H22N4O2S/c27-21(24-14-16-7-10-23-11-8-16)22(28)25-15-19(20-6-3-13-29-20)26-12-9-17-4-1-2-5-18(17)26/h1-8,10-11,13,19H,9,12,14-15H2,(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)=154.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -3.92563  SlogP: 3.04137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536982  Sterimol/B1: 2.53224  Sterimol/B2: 3.27775  Sterimol/B3: 4.17633
  Sterimol/B4: 11.0497  Sterimol/L: 17.1687 
 
 Surface and Volume Properties
  Accessible surface: 678.083  Positive charged surface: 427.717  Negative charged surface: 250.367  Volume: 385.625
  Hydrophobic surface: 570.066  Hydrophilic surface: 108.017
 
 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.