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CHEMSTAR-ZINC03149525

 MMsINC code: MMs01084256
Type: Neutral
Formula: C12H4Cl6O4S
SMILES:   Clc1c(S(=O)(=O)c2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl
InChI:   InChI=1/C12H4Cl6O4S/c13-3-1-5(15)9(19)11(7(3)17)23(21,22)12-8(18)4(14)2-6(16)10(12)20/h1-2,19-20H

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Potential Energy
Epot(MMFF94)=87.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.944 g/mol  logS: -7.03127  SlogP: 5.851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16719  Sterimol/B1: 2.44362  Sterimol/B2: 4.73476  Sterimol/B3: 5.20835
  Sterimol/B4: 5.21572  Sterimol/L: 12.0016 
 
 Surface and Volume Properties
  Accessible surface: 517.251  Positive charged surface: 109.645  Negative charged surface: 407.606  Volume: 299.375
  Hydrophobic surface: 438.416  Hydrophilic surface: 78.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.