ALFAAESAR-ZINC03875877

MMsINC code: MMs00024397

• Type: Tautomer
• Formula: C₆Cl₅S-
• SMILES: Clc1c([S-])c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1/C6HCl5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1

Potential Energy
Epot(MMFF94)=43.8827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.397 g/mol
• logS: -6.20811
• SlogP: 4.8594
• Reactive groups: 0

Topological Properties

• Globularity: 1.80056e-08
• Sterimol/B1: 2.34792
• Sterimol/B2: 2.34808
• Sterimol/B3: 4.81487
• Sterimol/B4: 4.81527
• Sterimol/L: 10.8038

Surface and Volume Properties

• Accessible surface: 372.677
• Positive charged surface: 33.2516
• Negative charged surface: 339.426
• Volume: 186.625
• Hydrophobic surface: 313.626
• Hydrophilic surface: 59.051

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