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CHEMDIV-ZINC06916770

MMsINC code: MMs01061559

Type: Neutral
Formula: C14H14ClNO5S2
SMILES:   Clc1cc(OC)c(NS(=O)(=O)c2ccsc2C(OC)=O)cc1C
InChI:   InChI=1/C14H14ClNO5S2/c1-8-6-10(11(20-2)7-9(8)15)16-23(18,19)12-4-5-22-13(12)14(17)21-3/h4-7,16H,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.853 g/mol  logS: -4.18026  SlogP: 3.30592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177587  Sterimol/B1: 2.67562  Sterimol/B2: 2.68216  Sterimol/B3: 5.72009
  Sterimol/B4: 8.59607  Sterimol/L: 13.1564 
 
 Surface and Volume Properties
  Accessible surface: 547.756  Positive charged surface: 303.572  Negative charged surface: 244.183  Volume: 302.125
  Hydrophobic surface: 448.301  Hydrophilic surface: 99.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.