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IFLAB-ZINC04305705

 MMsINC code: MMs02038552
Type: Neutral
Formula: C22H22N4O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCc1cccnc1
InChI:   InChI=1/C22H22N4O2S/c27-21(24-14-16-5-3-10-23-13-16)22(28)25-15-19(20-8-4-12-29-20)26-11-9-17-6-1-2-7-18(17)26/h1-8,10,12-13,19H,9,11,14-15H2,(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)=154.425 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: 0.0528233  Sterimol/B1: 2.5376  Sterimol/B2: 3.33393  Sterimol/B3: 4.1327
  Sterimol/B4: 11.0708  Sterimol/L: 17.7212 
 
 Surface and Volume Properties
  Accessible surface: 679.704  Positive charged surface: 424.206  Negative charged surface: 255.498  Volume: 384.75
  Hydrophobic surface: 571.188  Hydrophilic surface: 108.516
 
 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.