ACROSORGANICS-ZINC01851021

MMsINC code: MMs00012147

• Type: Neutral
• Formula: C₈H₉S-
• SMILES: [S-]c1c(cccc1C)C
• InChI: InChI=1/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3/p-1

Potential Energy
Epot(MMFF94)=23.8211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.226 g/mol
• logS: -2.8576
• SlogP: 2.20924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400956
• Sterimol/B1: 2.38164
• Sterimol/B2: 2.38372
• Sterimol/B3: 4.20205
• Sterimol/B4: 5.35404
• Sterimol/L: 9.75088

Surface and Volume Properties

• Accessible surface: 327.03
• Positive charged surface: 159.176
• Negative charged surface: 167.854
• Volume: 147.25
• Hydrophobic surface: 270.824
• Hydrophilic surface: 56.206

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