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ENAMINE-ZINC03323318

 MMsINC code: MMs01371466
Type: Ionized
Formula: C14H9ClN3O4S-
SMILES:   Clc1ccc(cc1S(=O)(=O)Nc1cc2n[nH]cc2cc1)C(=O)[O-]
InChI:   InChI=1/C14H10ClN3O4S/c15-11-4-2-8(14(19)20)5-13(11)23(21,22)18-10-3-1-9-7-16-17-12(9)6-10/h1-7,18H,(H,16,17)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.762 g/mol  logS: -4.29358  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092995  Sterimol/B1: 2.86859  Sterimol/B2: 4.36036  Sterimol/B3: 4.84754
  Sterimol/B4: 5.55783  Sterimol/L: 14.2571 
 
 Surface and Volume Properties
  Accessible surface: 516.906  Positive charged surface: 202.266  Negative charged surface: 309.768  Volume: 277.375
  Hydrophobic surface: 258.034  Hydrophilic surface: 258.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01371465
ENAMINE-ZINC03323318