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IFLAB-ZINC00938801

 MMsINC code: MMs01980913
Type: Ionized
Formula: C21H23N2O4S-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -4.8672  SlogP: 2.04105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144965  Sterimol/B1: 2.06922  Sterimol/B2: 3.40238  Sterimol/B3: 5.8913
  Sterimol/B4: 7.68391  Sterimol/L: 15.5815 
 
 Surface and Volume Properties
  Accessible surface: 614.781  Positive charged surface: 343.203  Negative charged surface: 268.71  Volume: 374.125
  Hydrophobic surface: 468.705  Hydrophilic surface: 146.076
 
 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:


MMs01980912
IFLAB-ZINC00938801