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CHEMBLOCK-ZINC06668827

 MMsINC code: MMs00583113
Type: Ionized
Formula: C13H12NO5S2-
SMILES:   s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C13H13NO5S2/c1-14(9-3-5-10(19-2)6-4-9)21(17,18)11-7-12(13(15)16)20-8-11/h3-8H,1-2H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -3.2092  SlogP: 0.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172847  Sterimol/B1: 2.11315  Sterimol/B2: 2.11914  Sterimol/B3: 5.52425
  Sterimol/B4: 9.00068  Sterimol/L: 12.8589 
 
 Surface and Volume Properties
  Accessible surface: 490.697  Positive charged surface: 257.068  Negative charged surface: 233.629  Volume: 269.625
  Hydrophobic surface: 342.672  Hydrophilic surface: 148.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00583112
CHEMBLOCK-ZINC06668827