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IBS-ZINC01142648

 MMsINC code: MMs01761615
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2c(cc(cc2C)C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-14-10-15(2)23(16(3)11-14)31-13-22(28)26-19-6-8-20(9-7-19)32(29,30)27-21-12-17(4)24-18(5)25-21/h6-12H,13H2,1-5H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.40819  SlogP: 3.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691753  Sterimol/B1: 4.1739  Sterimol/B2: 4.26569  Sterimol/B3: 5.40358
  Sterimol/B4: 6.20564  Sterimol/L: 21.8611 
 
 Surface and Volume Properties
  Accessible surface: 752.026  Positive charged surface: 447.421  Negative charged surface: 304.605  Volume: 424.25
  Hydrophobic surface: 598.755  Hydrophilic surface: 153.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.