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OTAVA-ZINC01803462

 MMsINC code: MMs02564339
Type: Neutral
Formula: C22H22N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCCc1ccccc1)cccc2
InChI:   InChI=1/C22H22N2O3S2/c25-22(23-13-12-17-7-2-1-3-8-17)20-15-18-9-4-5-10-19(18)16-24(20)29(26,27)21-11-6-14-28-21/h1-11,14,20H,12-13,15-16H2,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -5.21716  SlogP: 3.48894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434389  Sterimol/B1: 3.5011  Sterimol/B2: 3.72423  Sterimol/B3: 3.86857
  Sterimol/B4: 8.13634  Sterimol/L: 18.8581 
 
 Surface and Volume Properties
  Accessible surface: 640.962  Positive charged surface: 351.782  Negative charged surface: 289.18  Volume: 386.625
  Hydrophobic surface: 564.176  Hydrophilic surface: 76.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.