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CHEMBLOCK-ZINC00032625

 MMsINC code: MMs00485788
Type: Ionized
Formula: C14H10N3O4S2-
SMILES:   s1nc2c(n1)ccc(C)c2S(=O)(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H11N3O4S2/c1-8-5-6-11-12(16-22-15-11)13(8)23(20,21)17-10-4-2-3-9(7-10)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -3.94679  SlogP: 1.16402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.511384  Sterimol/B1: 2.51894  Sterimol/B2: 4.4843  Sterimol/B3: 5.74166
  Sterimol/B4: 7.33064  Sterimol/L: 10.7512 
 
 Surface and Volume Properties
  Accessible surface: 489.12  Positive charged surface: 243.404  Negative charged surface: 245.717  Volume: 280.875
  Hydrophobic surface: 233.054  Hydrophilic surface: 256.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00485787
CHEMBLOCK-ZINC00032625