ACROSORGANICS-ZINC00152966

MMsINC code: MMs00004689

• Type: Neutral
• Formula: C₆H₃Cl₂S-
• SMILES: Clc1ccc(Cl)cc1[S-]
• InChI: InChI=1/C6H4Cl2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=20.3318 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: 1.32124e-08
• Sterimol/B1: 2.34789
• Sterimol/B2: 2.34811
• Sterimol/B3: 2.90112
• Sterimol/B4: 5.68659
• Sterimol/L: 10.0861

Surface and Volume Properties

• Accessible surface: 320.146
• Positive charged surface: 63.7078
• Negative charged surface: 256.438
• Volume: 139.125
• Hydrophobic surface: 252.669
• Hydrophilic surface: 67.477

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