PUBCHEM-ZINC06071287

MMsINC code: MMs03524124

• Type: Neutral
• Formula: C₆H₈OS
• SMILES: s1c(ccc1OC)C
• InChI: InChI=1/C6H8OS/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3

Potential Energy
Epot(MMFF94)=19.2965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.195 g/mol
• logS: -1.71366
• SlogP: 2.06512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334369
• Sterimol/B1: 2.37569
• Sterimol/B2: 2.44376
• Sterimol/B3: 2.51215
• Sterimol/B4: 4.9017
• Sterimol/L: 10.6382

Surface and Volume Properties

• Accessible surface: 305.079
• Positive charged surface: 194.724
• Negative charged surface: 110.355
• Volume: 127
• Hydrophobic surface: 293.576
• Hydrophilic surface: 11.503

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