OAKWOOD-ZINC04242554

MMsINC code: MMs02548637

• Type: Neutral
• Formula: C₆H₃ClFS-
• SMILES: Clc1cc(F)cc([S-])c1
• InChI: InChI=1/C6H4ClFS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=2.33998 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: 2.52842e-08
• Sterimol/B1: 2.34772
• Sterimol/B2: 2.34828
• Sterimol/B3: 3.39477
• Sterimol/B4: 4.76692
• Sterimol/L: 9.83133

Surface and Volume Properties

• Accessible surface: 303.085
• Positive charged surface: 70.9678
• Negative charged surface: 232.117
• Volume: 127.875
• Hydrophobic surface: 231.113
• Hydrophilic surface: 71.972

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