NCID-ZINC01571583

MMsINC code: MMs02231616

• Type: Neutral
• Formula: C₆H₅ClS₂
• SMILES: Clc1cc(S)c(S)cc1
• InChI: InChI=1/C6H5ClS2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H

Potential Energy
Epot(MMFF94)=24.8235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.691 g/mol
• logS: -4.15513
• SlogP: 2.9174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0409254
• Sterimol/B1: 2.24738
• Sterimol/B2: 2.76407
• Sterimol/B3: 3.11967
• Sterimol/B4: 4.87158
• Sterimol/L: 9.91637

Surface and Volume Properties

• Accessible surface: 329.455
• Positive charged surface: 119.218
• Negative charged surface: 210.237
• Volume: 145.25
• Hydrophobic surface: 236.882
• Hydrophilic surface: 92.573

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