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PUBCHEM-ZINC03607652

 MMsINC code: MMs03020606
Type: Ionized
Formula: C11H8NO3S-
SMILES:   s1ccnc1-c1cc(C(=O)[O-])c(OC)cc1
InChI:   InChI=1/C11H9NO3S/c1-15-9-3-2-7(6-8(9)11(13)14)10-12-4-5-16-10/h2-6H,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.255 g/mol  logS: -3.2204  SlogP: 1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271447  Sterimol/B1: 2.35467  Sterimol/B2: 3.09054  Sterimol/B3: 3.24791
  Sterimol/B4: 5.84288  Sterimol/L: 13.5828 
 
 Surface and Volume Properties
  Accessible surface: 417.626  Positive charged surface: 225.251  Negative charged surface: 192.376  Volume: 203
  Hydrophobic surface: 308.12  Hydrophilic surface: 109.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03020605
PUBCHEM-ZINC03607652