ACROSORGANICS-ZINC02559050

MMsINC code: MMs00014290

• Type: Neutral
• Formula: C₆HClF₄S
• 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

Potential Energy
Epot(MMFF94)=22.3125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.585 g/mol
• logS: -4.31707
• SlogP: 3.1851
• Reactive groups: 0

Topological Properties

• Globularity: 0.026598
• Sterimol/B1: 2.41324
• Sterimol/B2: 2.42499
• Sterimol/B3: 2.6661
• Sterimol/B4: 5.07337
• Sterimol/L: 10.4708

Surface and Volume Properties

• Accessible surface: 322.46
• Positive charged surface: 86.6919
• Negative charged surface: 235.769
• Volume: 136.25
• Hydrophobic surface: 273.604
• Hydrophilic surface: 48.856

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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