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IFLAB-ZINC02711852

MMsINC code: MMs01998886

Type: Neutral
Formula: C16H14Cl2N2O2S2
SMILES:   Clc1cc(Cl)ccc1CSC1=NCCN1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H14Cl2N2O2S2/c17-13-7-6-12(15(18)10-13)11-23-16-19-8-9-20(16)24(21,22)14-4-2-1-3-5-14/h1-7,10H,8-9,11H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.338 g/mol  logS: -6.232  SlogP: 4.5535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881034  Sterimol/B1: 2.34721  Sterimol/B2: 3.16124  Sterimol/B3: 4.66111
  Sterimol/B4: 8.90639  Sterimol/L: 16.3964 
 
 Surface and Volume Properties
  Accessible surface: 598.018  Positive charged surface: 278.026  Negative charged surface: 319.991  Volume: 332.75
  Hydrophobic surface: 517.805  Hydrophilic surface: 80.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.