ACROSORGANICS-ZINC00167089

MMsINC code: MMs00006401

• Type: Neutral
• Formula: C₆H₃ClFS-
• SMILES: Clc1cc([S-])ccc1F
• InChI: InChI=1/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=8.16478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.607 g/mol
• logS: -3.56593
• SlogP: 2.3849
• Reactive groups: 0

Topological Properties

• Globularity: 1.30967e-08
• Sterimol/B1: 2.3477
• Sterimol/B2: 2.3483
• Sterimol/B3: 3.03356
• Sterimol/B4: 4.9448
• Sterimol/L: 9.7713

Surface and Volume Properties

• Accessible surface: 302.614
• Positive charged surface: 73.2745
• Negative charged surface: 229.34
• Volume: 127
• Hydrophobic surface: 230.172
• Hydrophilic surface: 72.442

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