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CHEMBLOCK-ZINC01076066

 MMsINC code: MMs00514334
Type: Ionized
Formula: C21H23N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C(C)(C)
C
InChI:   InChI=1/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -5.618  SlogP: 2.10487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190913  Sterimol/B1: 3.82292  Sterimol/B2: 4.1399  Sterimol/B3: 4.88804
  Sterimol/B4: 7.61904  Sterimol/L: 14.6312 
 
 Surface and Volume Properties
  Accessible surface: 567.641  Positive charged surface: 306.498  Negative charged surface: 258.275  Volume: 374.75
  Hydrophobic surface: 351.571  Hydrophilic surface: 216.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00514333
CHEMBLOCK-ZINC01076066