ACROSORGANICS-ZINC01679161

MMsINC code: MMs00010683

• Type: Neutral
• Formula: C₈H₆S
• SMILES: s1c2c(cccc2)cc1
• InChI: InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Potential Energy
Epot(MMFF94)=24.5743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.202 g/mol
• logS: -2.88531
• SlogP: 2.9013
• Reactive groups: 0

Topological Properties

• Globularity: 2.10374e-07
• Sterimol/B1: 2.18288
• Sterimol/B2: 2.18712
• Sterimol/B3: 2.9807
• Sterimol/B4: 4.96332
• Sterimol/L: 9.90392

Surface and Volume Properties

• Accessible surface: 305.233
• Positive charged surface: 131.383
• Negative charged surface: 168.314
• Volume: 131
• Hydrophobic surface: 305.233
• Hydrophilic surface: 0

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• 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