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NCID-ZINC01677530

 MMsINC code: MMs02312520
Type: Ionized
Formula: C23H22NO7S2-
SMILES:   S(=O)(=O)(N(S(=O)(=O)Cc1ccccc1)C(Cc1ccc(O)cc1)C(=O)[O-])Cc1c
cccc1
InChI:   InChI=1/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25H,15-17H2,(H,26,27)/p-1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.561 g/mol  logS: -4.77561  SlogP: 1.94797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184859  Sterimol/B1: 4.03761  Sterimol/B2: 6.01472  Sterimol/B3: 6.17037
  Sterimol/B4: 6.53713  Sterimol/L: 16.3246 
 
 Surface and Volume Properties
  Accessible surface: 693.1  Positive charged surface: 335.682  Negative charged surface: 357.418  Volume: 427.75
  Hydrophobic surface: 506.764  Hydrophilic surface: 186.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02312519
NCID-ZINC01677530