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CHEMDIV-ZINC01058143

 MMsINC code: MMs00861921
Type: Neutral
Formula: C28H30N2O4S2
SMILES:   S(=O)(=O)(NCC(C)c1ccccc1)c1c2c(ccc1)c(S(=O)(=O)NCC(C)c1ccccc
1)ccc2
InChI:   InChI=1/C28H30N2O4S2/c1-21(23-11-5-3-6-12-23)19-29-35(31,32)27-17-9-16-26-25(27)15-10-18-28(26)36(33,34)30-20-22(2)24-13-7-4-8-14-24/h3-18,21-22,29-30H,19-20H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.69 g/mol  logS: -7.001  SlogP: 5.0038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185501  Sterimol/B1: 2.93806  Sterimol/B2: 5.88246  Sterimol/B3: 6.83975
  Sterimol/B4: 7.13154  Sterimol/L: 15.7296 
 
 Surface and Volume Properties
  Accessible surface: 775.49  Positive charged surface: 400.133  Negative charged surface: 370.618  Volume: 484.5
  Hydrophobic surface: 601.826  Hydrophilic surface: 173.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.