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IFLAB-ZINC02458696

 MMsINC code: MMs01991477
Type: Ionized
Formula: C10H7N2O4S2-
SMILES:   s1cccc1S(=O)(=O)Nc1cc(cnc1)C(=O)[O-]
InChI:   InChI=1/C10H8N2O4S2/c13-10(14)7-4-8(6-11-5-7)12-18(15,16)9-2-1-3-17-9/h1-6,12H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -1.98344  SlogP: 0.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244322  Sterimol/B1: 2.48613  Sterimol/B2: 2.99077  Sterimol/B3: 4.50453
  Sterimol/B4: 6.03909  Sterimol/L: 11.1236 
 
 Surface and Volume Properties
  Accessible surface: 436.64  Positive charged surface: 186.922  Negative charged surface: 249.718  Volume: 221
  Hydrophobic surface: 243.035  Hydrophilic surface: 193.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01991476
IFLAB-ZINC02458696