ACROSORGANICS-ZINC00167058

MMsINC code: MMs00006391

• Type: Neutral
• Formula: C₆H₃Cl₂S-
• SMILES: Clc1c([S-])cccc1Cl
• InChI: InChI=1/C6H4Cl2S/c7-4-2-1-3-5(9)6(4)8/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=25.3458 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: 1.95216e-08
• Sterimol/B1: 2.34786
• Sterimol/B2: 2.34814
• Sterimol/B3: 2.57022
• Sterimol/B4: 6.59821
• Sterimol/L: 10.0014

Surface and Volume Properties

• Accessible surface: 316.235
• Positive charged surface: 70.5825
• Negative charged surface: 245.653
• Volume: 141.75
• Hydrophobic surface: 248.767
• Hydrophilic surface: 67.468

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