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IBS-ZINC05343043

 MMsINC code: MMs01940445
Type: Tautomer
Formula: C22H22N2O4S
SMILES:   S1(=O)(=O)CC(N\C=C/2\c3c(cccc3)C(=O)N(c3ccccc3CC)C\2=O)CC1
InChI:   InChI=1/C22H22N2O4S/c1-2-15-7-3-6-10-20(15)24-21(25)18-9-5-4-8-17(18)19(22(24)26)13-23-16-11-12-29(27,28)14-16/h3-10,13,16,23H,2,11-12,14H2,1H3/b19-13+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.94516  SlogP: 2.55357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105612  Sterimol/B1: 2.44838  Sterimol/B2: 5.51869  Sterimol/B3: 6.37443
  Sterimol/B4: 6.77277  Sterimol/L: 16.7147 
 
 Surface and Volume Properties
  Accessible surface: 641.628  Positive charged surface: 346.867  Negative charged surface: 294.761  Volume: 373.375
  Hydrophobic surface: 499.528  Hydrophilic surface: 142.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01940444
IBS-ZINC05343043