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ASINEX-ZINC06680076

 MMsINC code: MMs00443984
Type: Neutral
Formula: C14H14Cl2N2O3S2
SMILES:   Clc1ccc(Cl)cc1NS(=O)(=O)c1cc(sc1C)C(=O)NCC
InChI:   InChI=1/C14H14Cl2N2O3S2/c1-3-17-14(19)12-7-13(8(2)22-12)23(20,21)18-11-6-9(15)4-5-10(11)16/h4-7,18H,3H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.315 g/mol  logS: -5.1087  SlogP: 3.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143053  Sterimol/B1: 3.48009  Sterimol/B2: 5.35315  Sterimol/B3: 5.60478
  Sterimol/B4: 5.96209  Sterimol/L: 14.686 
 
 Surface and Volume Properties
  Accessible surface: 577.306  Positive charged surface: 247.343  Negative charged surface: 329.963  Volume: 316
  Hydrophobic surface: 434.331  Hydrophilic surface: 142.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.