ACROSORGANICS-ZINC00167078

MMsINC code: MMs00006395

• Type: Neutral
• Formula: C₆H₃Cl₂S-
• SMILES: Clc1cc(Cl)ccc1[S-]
• InChI: InChI=1/C6H4Cl2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=17.1912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.062 g/mol
• logS: -4.00524
• SlogP: 2.8992
• Reactive groups: 0

Topological Properties

• Globularity: 9.41194e-09
• Sterimol/B1: 2.34777
• Sterimol/B2: 2.34823
• Sterimol/B3: 2.77589
• Sterimol/B4: 5.555
• Sterimol/L: 10.585

Surface and Volume Properties

• Accessible surface: 320.037
• Positive charged surface: 64.8355
• Negative charged surface: 255.201
• Volume: 140
• Hydrophobic surface: 252.843
• Hydrophilic surface: 67.194

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