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ASINEX-ZINC01317933

 MMsINC code: MMs00234439
Type: Ionized
Formula: C11H8NO4S-
SMILES:   S1C(CC(=O)[O-])C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C11H9NO4S/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.20318  SlogP: 0.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487401  Sterimol/B1: 3.16199  Sterimol/B2: 3.31373  Sterimol/B3: 3.51067
  Sterimol/B4: 5.02295  Sterimol/L: 13.6429 
 
 Surface and Volume Properties
  Accessible surface: 420.899  Positive charged surface: 174.172  Negative charged surface: 246.727  Volume: 208
  Hydrophobic surface: 221.297  Hydrophilic surface: 199.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00234438
ASINEX-ZINC01317933