ENAMINE-ZINC02540661

MMsINC code: MMs01251737

• Type: Neutral
• Formula: C₆H₃F₂S-
• SMILES: [S-]c1cc(F)ccc1F
• InChI: InChI=1/C6H4F2S/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=16.7216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.152 g/mol
• logS: -3.12662
• SlogP: 1.8706
• Reactive groups: 0

Topological Properties

• Globularity: 1.98063e-08
• Sterimol/B1: 2.34795
• Sterimol/B2: 2.34805
• Sterimol/B3: 3.48565
• Sterimol/B4: 4.3447
• Sterimol/L: 9.24253

Surface and Volume Properties

• Accessible surface: 283.992
• Positive charged surface: 83.9561
• Negative charged surface: 200.036
• Volume: 116.625
• Hydrophobic surface: 213.14
• Hydrophilic surface: 70.852

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