OAKWOOD-ZINC04255983

MMsINC code: MMs02550457

• Type: Neutral
• Formula: C₇H₆FS-
• SMILES: [S-]c1cc(F)ccc1C
• InChI: InChI=1/C7H7FS/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3/p-1

Potential Energy
Epot(MMFF94)=13.3602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.189 g/mol
• logS: -2.99211
• SlogP: 2.03992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0295151
• Sterimol/B1: 2.38148
• Sterimol/B2: 2.38206
• Sterimol/B3: 3.55199
• Sterimol/B4: 5.26516
• Sterimol/L: 9.10715

Surface and Volume Properties

• Accessible surface: 307.673
• Positive charged surface: 121.468
• Negative charged surface: 186.205
• Volume: 131.125
• Hydrophobic surface: 241.592
• Hydrophilic surface: 66.081

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