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NANOSIN-ZINC01508318

 MMsINC code: MMs02195772
Type: Neutral
Formula: C23H21ClN2O4S2
SMILES:   Clc1cc(S(=O)(=O)N2CCOCC2)ccc1C(=O)Nc1ccc(Sc2ccccc2)cc1
InChI:   InChI=1/C23H21ClN2O4S2/c24-22-16-20(32(28,29)26-12-14-30-15-13-26)10-11-21(22)23(27)25-17-6-8-19(9-7-17)31-18-4-2-1-3-5-18/h1-11,16H,12-15H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.016 g/mol  logS: -7.13946  SlogP: 4.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040334  Sterimol/B1: 2.4859  Sterimol/B2: 3.44052  Sterimol/B3: 4.72185
  Sterimol/B4: 7.72633  Sterimol/L: 22.2515 
 
 Surface and Volume Properties
  Accessible surface: 732.383  Positive charged surface: 398.879  Negative charged surface: 333.505  Volume: 423.75
  Hydrophobic surface: 603.998  Hydrophilic surface: 128.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.