ACROSORGANICS-ZINC02559050

MMsINC code: MMs00014291

• Type: Tautomer
• Formula: C₆ClF₄S-
• SMILES: Clc1c(F)c(F)c([S-])c(F)c1F
• InChI: InChI=1/C6HClF4S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1

Potential Energy
Epot(MMFF94)=26.7805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.577 g/mol
• logS: -4.45087
• SlogP: 2.8022
• Reactive groups: 0

Topological Properties

• Globularity: 1.81067e-08
• Sterimol/B1: 2.34761
• Sterimol/B2: 2.34839
• Sterimol/B3: 2.68339
• Sterimol/B4: 5.09105
• Sterimol/L: 10.7301

Surface and Volume Properties

• Accessible surface: 310.526
• Positive charged surface: 52.4896
• Negative charged surface: 258.036
• Volume: 137.25
• Hydrophobic surface: 241.034
• Hydrophilic surface: 69.492

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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