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CHEMBLOCK-ZINC00086070

 MMsINC code: MMs00495368
Type: Ionized
Formula: C14H10N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -3.7568  SlogP: 0.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761521  Sterimol/B1: 3.47967  Sterimol/B2: 4.65525  Sterimol/B3: 4.67237
  Sterimol/B4: 5.28667  Sterimol/L: 14.8733 
 
 Surface and Volume Properties
  Accessible surface: 512.373  Positive charged surface: 242.234  Negative charged surface: 270.139  Volume: 279
  Hydrophobic surface: 292.617  Hydrophilic surface: 219.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00495367
CHEMBLOCK-ZINC00086070