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PUBCHEM-ZINC00683106

 MMsINC code: MMs02727048
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Oc2ccc(cc2C)C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-14-6-11-21(15(2)12-14)31-18(5)22(28)26-19-7-9-20(10-8-19)32(29,30)27-23-24-16(3)13-17(4)25-23/h6-13,18H,1-5H3,(H,26,28)(H,24,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.18651  SlogP: 3.91708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594205  Sterimol/B1: 2.80262  Sterimol/B2: 3.03573  Sterimol/B3: 5.94507
  Sterimol/B4: 7.47965  Sterimol/L: 21.6535 
 
 Surface and Volume Properties
  Accessible surface: 746.95  Positive charged surface: 439.495  Negative charged surface: 307.455  Volume: 419.25
  Hydrophobic surface: 580.873  Hydrophilic surface: 166.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.