NCID-ZINC01706676

MMsINC code: MMs02335119

• Type: Neutral
• Formula: C₅H₁₃NOS₂
• SMILES: S(CC(N)CO)CSC
• InChI: InChI=1/C5H13NOS2/c1-8-4-9-3-5(6)2-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1

Potential Energy
Epot(MMFF94)=24.5122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.297 g/mol
• logS: -0.76862
• SlogP: 0.3597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712207
• Sterimol/B1: 2.51149
• Sterimol/B2: 3.03104
• Sterimol/B3: 3.54432
• Sterimol/B4: 4.74717
• Sterimol/L: 12.3248

Surface and Volume Properties

• Accessible surface: 372.753
• Positive charged surface: 255.863
• Negative charged surface: 116.89
• Volume: 160
• Hydrophobic surface: 195.929
• Hydrophilic surface: 176.824

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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