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NCID-ZINC01669798

 MMsINC code: MMs02305866
Type: Ionized
Formula: C17H13N2O4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc2c(cc1)c(N)ccc2
InChI:   InChI=1/C17H14N2O4S/c18-16-3-1-2-12-10-14(8-9-15(12)16)24(22,23)19-13-6-4-11(5-7-13)17(20)21/h1-10,19H,18H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -4.87533  SlogP: 1.5863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246749  Sterimol/B1: 2.97671  Sterimol/B2: 3.86475  Sterimol/B3: 5.41177
  Sterimol/B4: 7.70029  Sterimol/L: 13.0927 
 
 Surface and Volume Properties
  Accessible surface: 541.257  Positive charged surface: 253.145  Negative charged surface: 277.622  Volume: 299.125
  Hydrophobic surface: 313.109  Hydrophilic surface: 228.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02305865
NCID-ZINC01669798