PUBCHEM-ZINC02166611

MMsINC code: MMs02879065

• Type: Neutral
• Formula: C₇H₁₆S
• SMILES: S(C(C)C)CCCC
• InChI: InChI=1/C7H16S/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=6.98651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.271 g/mol
• logS: -2.28104
• SlogP: 2.9281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612186
• Sterimol/B1: 2.65258
• Sterimol/B2: 3.07529
• Sterimol/B3: 3.27829
• Sterimol/B4: 3.51057
• Sterimol/L: 12.5571

Surface and Volume Properties

• Accessible surface: 360.694
• Positive charged surface: 261.295
• Negative charged surface: 99.3991
• Volume: 158.25
• Hydrophobic surface: 270.579
• Hydrophilic surface: 90.115

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