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CHEMBLOCK-ZINC00094306

 MMsINC code: MMs00496947
Type: Ionized
Formula: C13H12NO4S2-
SMILES:   s1cccc1S(=O)(=O)NC(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=-8.15319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.09398  SlogP: 1.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176775  Sterimol/B1: 3.25341  Sterimol/B2: 3.41907  Sterimol/B3: 5.12806
  Sterimol/B4: 6.96635  Sterimol/L: 13.3762 
 
 Surface and Volume Properties
  Accessible surface: 493.389  Positive charged surface: 200.641  Negative charged surface: 292.749  Volume: 261.375
  Hydrophobic surface: 352.14  Hydrophilic surface: 141.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs00496946
CHEMBLOCK-ZINC00094306