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CHEMDIV-ZINC04483736

 MMsINC code: MMs00936112
Type: Neutral
Formula: C17H13ClO5S
SMILES:   Clc1ccc(S(=O)(=O)C2=Cc3c(OC2=O)c(OCC)ccc3)cc1
InChI:   InChI=1/C17H13ClO5S/c1-2-22-14-5-3-4-11-10-15(17(19)23-16(11)14)24(20,21)13-8-6-12(18)7-9-13/h3-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.805 g/mol  logS: -5.88346  SlogP: 3.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826298  Sterimol/B1: 2.15717  Sterimol/B2: 4.33044  Sterimol/B3: 4.68247
  Sterimol/B4: 7.82842  Sterimol/L: 16.0581 
 
 Surface and Volume Properties
  Accessible surface: 572.519  Positive charged surface: 270.288  Negative charged surface: 302.231  Volume: 304.125
  Hydrophobic surface: 444.38  Hydrophilic surface: 128.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.