ACROSORGANICS-ZINC03860936

MMsINC code: MMs00015648

• Type: Neutral
• Formula: C₅H₁₂S
• SMILES: SCCC(C)C
• InChI: InChI=1/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Potential Energy
Epot(MMFF94)=8.80645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.217 g/mol
• logS: -2.13842
• SlogP: 1.9623
• Reactive groups: 1

Topological Properties

• Globularity: 0.145268
• Sterimol/B1: 2.50149
• Sterimol/B2: 2.83033
• Sterimol/B3: 2.93279
• Sterimol/B4: 4.28512
• Sterimol/L: 9.88836

Surface and Volume Properties

• Accessible surface: 297.008
• Positive charged surface: 198.498
• Negative charged surface: 98.5098
• Volume: 121.125
• Hydrophobic surface: 201.6
• Hydrophilic surface: 95.408

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