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CHEMSTAR-ZINC01774075

 MMsINC code: MMs01079154
Type: Neutral
Formula: C11H13Cl3O3S
SMILES:   ClCC(Cc1ccc(S(O)(=O)=O)cc1)(CCl)CCl
InChI:   InChI=1/C11H13Cl3O3S/c12-6-11(7-13,8-14)5-9-1-3-10(4-2-9)18(15,16)17/h1-4H,5-8H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=46.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.647 g/mol  logS: -3.71671  SlogP: 2.61287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101888  Sterimol/B1: 2.70368  Sterimol/B2: 3.56761  Sterimol/B3: 3.82068
  Sterimol/B4: 5.96312  Sterimol/L: 14.3577 
 
 Surface and Volume Properties
  Accessible surface: 470.163  Positive charged surface: 171.539  Negative charged surface: 298.624  Volume: 257.25
  Hydrophobic surface: 194.728  Hydrophilic surface: 275.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01079155
CHEMSTAR-ZINC01774075