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IFLAB-ZINC00938802

 MMsINC code: MMs01980914
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C21H24N2O4S/c1-12-9-13(2)15(4)20(14(12)3)28(26,27)23-19(21(24)25)10-16-11-22-18-8-6-5-7-17(16)18/h5-9,11,19,22-23H,10H2,1-4H3,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -4.60675  SlogP: 3.37575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.640613  Sterimol/B1: 2.05014  Sterimol/B2: 4.09073  Sterimol/B3: 6.12303
  Sterimol/B4: 8.26193  Sterimol/L: 12.6143 
 
 Surface and Volume Properties
  Accessible surface: 549.568  Positive charged surface: 320.704  Negative charged surface: 226.609  Volume: 368.25
  Hydrophobic surface: 381.734  Hydrophilic surface: 167.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs01980915
IFLAB-ZINC00938802