NCID-ZINC01686130

MMsINC code: MMs02319139

• Type: Tautomer
• Formula: C₉H₁₂BrCl₂NS
• SMILES: Brc1sccc1CN(CCCl)CCCl
• InChI: InChI=1/C9H12BrCl2NS/c10-9-8(1-6-14-9)7-13(4-2-11)5-3-12/h1,6H,2-5,7H2

Potential Energy
Epot(MMFF94)=38.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.078 g/mol
• logS: -3.84229
• SlogP: 4.0566
• Reactive groups: 1

Topological Properties

• Globularity: 0.202378
• Sterimol/B1: 2.56956
• Sterimol/B2: 4.32459
• Sterimol/B3: 5.01975
• Sterimol/B4: 6.22114
• Sterimol/L: 12.5661

Surface and Volume Properties

• Accessible surface: 455.727
• Positive charged surface: 159.779
• Negative charged surface: 295.949
• Volume: 241
• Hydrophobic surface: 304.243
• Hydrophilic surface: 151.484

Pharmacophoric Properties

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