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IFLAB-ZINC00938802

 MMsINC code: MMs01980915
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2008 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: 0.52918  Sterimol/B1: 3.21103  Sterimol/B2: 5.43495  Sterimol/B3: 6.44093
  Sterimol/B4: 6.64007  Sterimol/L: 12.4324 
 
 Surface and Volume Properties
  Accessible surface: 548.063  Positive charged surface: 302.415  Negative charged surface: 242.838  Volume: 373.5
  Hydrophobic surface: 388.616  Hydrophilic surface: 159.447
 
 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:


MMs01980914
IFLAB-ZINC00938802