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ASINEX-ZINC00415185

 MMsINC code: MMs00130891
Type: Ionized
Formula: C18H13N2O3S-
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C18H14N2O3S/c21-16(11-24-17-14(18(22)23)8-4-10-19-17)20-15-9-3-6-12-5-1-2-7-13(12)15/h1-10H,11H2,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -5.56356  SlogP: 2.3291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580661  Sterimol/B1: 2.49871  Sterimol/B2: 2.94072  Sterimol/B3: 4.01172
  Sterimol/B4: 8.40091  Sterimol/L: 14.6591 
 
 Surface and Volume Properties
  Accessible surface: 539.523  Positive charged surface: 257.588  Negative charged surface: 271.56  Volume: 304.375
  Hydrophobic surface: 389.942  Hydrophilic surface: 149.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00130890
ASINEX-ZINC00415185