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PUBCHEM-ZINC04892230

 MMsINC code: MMs03182076
Type: Neutral
Formula: C13H11Cl2NO3S2
SMILES:   Clc1c2c(sc1C(=O)NC1CCS(=O)(=O)C1)cccc2Cl
InChI:   InChI=1/C13H11Cl2NO3S2/c14-8-2-1-3-9-10(8)11(15)12(20-9)13(17)16-7-4-5-21(18,19)6-7/h1-3,7H,4-6H2,(H,16,17)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.273 g/mol  logS: -5.11472  SlogP: 3.125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375624  Sterimol/B1: 3.16134  Sterimol/B2: 3.51604  Sterimol/B3: 3.55273
  Sterimol/B4: 5.87628  Sterimol/L: 15.7317 
 
 Surface and Volume Properties
  Accessible surface: 528.531  Positive charged surface: 215.228  Negative charged surface: 307.767  Volume: 278
  Hydrophobic surface: 419.952  Hydrophilic surface: 108.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.