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CHEMBLOCK-ZINC04126539

 MMsINC code: MMs00542910
Type: Ionized
Formula: C15H11ClN3O4S2-
SMILES:   Clc1ccc(cc1)C(NS(=O)(=O)c1c2nsnc2ccc1)CC(=O)[O-]
InChI:   InChI=1/C15H12ClN3O4S2/c16-10-6-4-9(5-7-10)12(8-14(20)21)19-25(22,23)13-3-1-2-11-15(13)18-24-17-11/h1-7,12,19H,8H2,(H,20,21)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.855 g/mol  logS: -4.37301  SlogP: 1.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137806  Sterimol/B1: 2.44283  Sterimol/B2: 3.38995  Sterimol/B3: 5.39275
  Sterimol/B4: 7.16912  Sterimol/L: 15.6284 
 
 Surface and Volume Properties
  Accessible surface: 544.153  Positive charged surface: 240.388  Negative charged surface: 303.765  Volume: 313.125
  Hydrophobic surface: 331.036  Hydrophilic surface: 213.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00542909
CHEMBLOCK-ZINC04126539