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IBS-ZINC05343482

 MMsINC code: MMs01940631
Type: Tautomer
Formula: C21H20N2O4S
SMILES:   S1(=O)(=O)CC(N\C=C/2\c3c(cccc3)C(=O)N(C\2=O)c2cc(ccc2)C)CC1
InChI:   InChI=1/C21H20N2O4S/c1-14-5-4-6-16(11-14)23-20(24)18-8-3-2-7-17(18)19(21(23)25)12-22-15-9-10-28(26,27)13-15/h2-8,11-12,15,22H,9-10,13H2,1H3/b19-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.567 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: 0.0804618  Sterimol/B1: 2.35653  Sterimol/B2: 2.72961  Sterimol/B3: 6.0425
  Sterimol/B4: 8.39996  Sterimol/L: 17.4302 
 
 Surface and Volume Properties
  Accessible surface: 634.42  Positive charged surface: 341.185  Negative charged surface: 293.235  Volume: 358.125
  Hydrophobic surface: 496.093  Hydrophilic surface: 138.327
 
 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:


MMs01940630
IBS-ZINC05343482