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IBS-ZINC00272331

 MMsINC code: MMs01734217
Type: Ionized
Formula: C13H10NO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C13H11NO3S/c1-8(15)14-12-11(13(16)17)10(7-18-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -4.21557  SlogP: 1.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510853  Sterimol/B1: 2.90173  Sterimol/B2: 3.19011  Sterimol/B3: 3.65958
  Sterimol/B4: 4.57379  Sterimol/L: 15.0858 
 
 Surface and Volume Properties
  Accessible surface: 448.405  Positive charged surface: 219.791  Negative charged surface: 228.614  Volume: 232.125
  Hydrophobic surface: 336.322  Hydrophilic surface: 112.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01734216
IBS-ZINC00272331