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ASINEX-ZINC04641454

 MMsINC code: MMs00357378
Type: Ionized
Formula: C15H8NO4S-
SMILES:   Sc1ccc(N2C(=O)c3c(ccc(c3)C(=O)[O-])C2=O)cc1
InChI:   InChI=1/C15H9NO4S/c17-13-11-6-1-8(15(19)20)7-12(11)14(18)16(13)9-2-4-10(21)5-3-9/h1-7,21H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -5.00642  SlogP: 1.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000946199  Sterimol/B1: 2.15847  Sterimol/B2: 2.25209  Sterimol/B3: 3.0179
  Sterimol/B4: 5.40152  Sterimol/L: 17.0166 
 
 Surface and Volume Properties
  Accessible surface: 478.061  Positive charged surface: 196.053  Negative charged surface: 282.008  Volume: 252.75
  Hydrophobic surface: 259.792  Hydrophilic surface: 218.269
 
 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:


MMs00357377
ASINEX-ZINC04641454