PUBCHEM-ZINC05410692

MMsINC code: MMs03260286

• Type: Neutral
• Formula: C₃H₉NO₂S₂
• SMILES: S(=S)(O)(=O)CCCN
• InChI: InChI=1/C3H9NO2S2/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

Potential Energy
Epot(MMFF94)=16.2399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.242 g/mol
• logS: -0.7575
• SlogP: -1.0112
• Reactive groups: 0

Topological Properties

• Globularity: 0.0975379
• Sterimol/B1: 2.97793
• Sterimol/B2: 3.13154
• Sterimol/B3: 3.2045
• Sterimol/B4: 3.80405
• Sterimol/L: 10.6941

Surface and Volume Properties

• Accessible surface: 315.614
• Positive charged surface: 177.964
• Negative charged surface: 137.65
• Volume: 125.625
• Hydrophobic surface: 104.097
• Hydrophilic surface: 211.517

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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