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ASINEX-ZINC06680049

 MMsINC code: MMs00443958
Type: Ionized
Formula: C10H13N2O5S2-
SMILES:   s1c(C)c(S(=O)(=O)N(CC(=O)[O-])C)cc1C(=O)NC
InChI:   InChI=1/C10H14N2O5S2/c1-6-8(4-7(18-6)10(15)11-2)19(16,17)12(3)5-9(13)14/h4H,5H2,1-3H3,(H,11,15)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.355 g/mol  logS: -1.82092  SlogP: -1.21348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116707  Sterimol/B1: 2.12332  Sterimol/B2: 3.69532  Sterimol/B3: 4.50603
  Sterimol/B4: 7.70015  Sterimol/L: 13.0477 
 
 Surface and Volume Properties
  Accessible surface: 468.783  Positive charged surface: 272.5  Negative charged surface: 196.282  Volume: 248.125
  Hydrophobic surface: 295.771  Hydrophilic surface: 173.012
 
 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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Parent related molecule:


MMs00443957
ASINEX-ZINC06680049