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IBS-ZINC02205238

 MMsINC code: MMs01802185
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC2OC(=O)c3c2cccc3)cc1
InChI:   InChI=1/C20H18N4O4S/c1-12-11-13(2)22-20(21-12)24-29(26,27)15-9-7-14(8-10-15)23-18-16-5-3-4-6-17(16)19(25)28-18/h3-11,18,23H,1-2H3,(H,21,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -5.15376  SlogP: 3.27084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809917  Sterimol/B1: 2.16138  Sterimol/B2: 3.52983  Sterimol/B3: 6.19471
  Sterimol/B4: 7.61727  Sterimol/L: 18.0798 
 
 Surface and Volume Properties
  Accessible surface: 647.187  Positive charged surface: 350.25  Negative charged surface: 296.937  Volume: 360.5
  Hydrophobic surface: 452.467  Hydrophilic surface: 194.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.