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IBS-ZINC05343131

 MMsINC code: MMs01940477
Type: Tautomer
Formula: C21H20N2O4S
SMILES:   S1(=O)(=O)CC(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C21H20N2O4S/c1-14-6-8-16(9-7-14)23-20(24)18-5-3-2-4-17(18)19(21(23)25)12-22-15-10-11-28(26,27)13-15/h2-9,12,15,22H,10-11,13H2,1H3/b19-12+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -4.74339  SlogP: 2.29962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441559  Sterimol/B1: 3.55648  Sterimol/B2: 3.64679  Sterimol/B3: 3.6843
  Sterimol/B4: 8.80731  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 634.108  Positive charged surface: 344.143  Negative charged surface: 289.965  Volume: 355.125
  Hydrophobic surface: 494.876  Hydrophilic surface: 139.232
 
 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:


MMs01940476
IBS-ZINC05343131