ACROSORGANICS-ZINC01737372

MMsINC code: MMs00011783

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1ccc(cc1C)C
• InChI: InChI=1/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3/p-1

Potential Energy
Epot(MMFF94)=18.8035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -3.17105
• SlogP: 2.20924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401378
• Sterimol/B1: 2.38036
• Sterimol/B2: 2.5204
• Sterimol/B3: 2.80374
• Sterimol/B4: 5.31807
• Sterimol/L: 9.97321

Surface and Volume Properties

• Accessible surface: 329.268
• Positive charged surface: 159.741
• Negative charged surface: 169.528
• Volume: 144.75
• Hydrophobic surface: 262.984
• Hydrophilic surface: 66.284

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