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ASINEX-ZINC06681612

 MMsINC code: MMs00445081
Type: Ionized
Formula: C14H13N2O5S2-
SMILES:   s1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1C(=O)NCC
InChI:   InChI=1/C14H14N2O5S2/c1-2-15-13(17)12-7-9(8-22-12)23(20,21)16-11-6-4-3-5-10(11)14(18)19/h3-8,16H,2H2,1H3,(H,15,17)(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.42937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -3.55658  SlogP: 0.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852197  Sterimol/B1: 3.05517  Sterimol/B2: 3.09923  Sterimol/B3: 4.79011
  Sterimol/B4: 6.85021  Sterimol/L: 15.8772 
 
 Surface and Volume Properties
  Accessible surface: 539.343  Positive charged surface: 250.999  Negative charged surface: 288.344  Volume: 289.125
  Hydrophobic surface: 332.757  Hydrophilic surface: 206.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00445080
ASINEX-ZINC06681612