ACROSORGANICS-ZINC01632450

MMsINC code: MMs00009985

• Type: Neutral
• Formula: C₅H₁₂S
• SMILES: S(C(C)(C)C)C
• InChI: InChI=1/C5H12S/c1-5(2,3)6-4/h1-4H3

Potential Energy
Epot(MMFF94)=17.523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.217 g/mol
• logS: -1.56405
• SlogP: 2.1479
• Reactive groups: 0

Topological Properties

• Globularity: 0.335868
• Sterimol/B1: 2.25177
• Sterimol/B2: 2.37492
• Sterimol/B3: 4.3321
• Sterimol/B4: 4.87431
• Sterimol/L: 8.80117

Surface and Volume Properties

• Accessible surface: 287.564
• Positive charged surface: 173.844
• Negative charged surface: 113.719
• Volume: 121
• Hydrophobic surface: 199.032
• Hydrophilic surface: 88.532

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