ACROSORGANICS-ZINC06661091

MMsINC code: MMs00018885

• Type: Neutral
• Formula: C₄H₁₀S
• SMILES: SC(CC)C
• InChI: InChI=1/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=6.40262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.19 g/mol
• logS: -1.43519
• SlogP: 1.7147
• Reactive groups: 1

Topological Properties

• Globularity: 0.173364
• Sterimol/B1: 2.72358
• Sterimol/B2: 2.91461
• Sterimol/B3: 3.2169
• Sterimol/B4: 3.81139
• Sterimol/L: 8.45507

Surface and Volume Properties

• Accessible surface: 266.606
• Positive charged surface: 174.403
• Negative charged surface: 92.2027
• Volume: 102.375
• Hydrophobic surface: 179.75
• Hydrophilic surface: 86.856

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1