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CHEMDIV-ZINC00754758

 MMsINC code: MMs00858552
Type: Ionized
Formula: C13H7ClN3O4S2-
SMILES:   Clc1cc(C(=O)[O-])c(NS(=O)(=O)c2c3nsnc3ccc2)cc1
InChI:   InChI=1/C13H8ClN3O4S2/c14-7-4-5-9(8(6-7)13(18)19)17-23(20,21)11-3-1-2-10-12(11)16-22-15-10/h1-6,17H,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.801 g/mol  logS: -4.52061  SlogP: 1.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367928  Sterimol/B1: 4.69659  Sterimol/B2: 4.70589  Sterimol/B3: 4.89387
  Sterimol/B4: 5.28567  Sterimol/L: 12.1678 
 
 Surface and Volume Properties
  Accessible surface: 479.296  Positive charged surface: 193.228  Negative charged surface: 286.068  Volume: 278
  Hydrophobic surface: 254.767  Hydrophilic surface: 224.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00858551
CHEMDIV-ZINC00754758