PUBCHEM-ZINC05410692

MMsINC code: MMs03260287

• Type: Ionized
• Formula: C₃H₁₀NO₂S₂+
• SMILES: S(=S)(O)(=O)CCC[NH3+]
• InChI: InChI=1/C3H9NO2S2/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-11.1498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.25 g/mol
• logS: -0.73311
• SlogP: -1.728
• Reactive groups: 0

Topological Properties

• Globularity: 0.110449
• Sterimol/B1: 3.21053
• Sterimol/B2: 3.2262
• Sterimol/B3: 3.5576
• Sterimol/B4: 4.12475
• Sterimol/L: 10.3703

Surface and Volume Properties

• Accessible surface: 330.6
• Positive charged surface: 202.419
• Negative charged surface: 128.181
• Volume: 130.75
• Hydrophobic surface: 94.9707
• Hydrophilic surface: 235.6293

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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