APOLLO-ZINC02379101

MMsINC code: MMs00051485

• Type: Ionized
• Formula: C₄H₁₂NO₂S₂+
• SMILES: S(SCCC[NH3+])(=O)(=O)C
• InChI: InChI=1/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-2.87789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.277 g/mol
• logS: -0.67425
• SlogP: -0.6888
• Reactive groups: 0

Topological Properties

• Globularity: 0.0726065
• Sterimol/B1: 3.06467
• Sterimol/B2: 3.09877
• Sterimol/B3: 3.4203
• Sterimol/B4: 4.05471
• Sterimol/L: 11.575

Surface and Volume Properties

• Accessible surface: 357.19
• Positive charged surface: 236.58
• Negative charged surface: 120.609
• Volume: 148.5
• Hydrophobic surface: 177.369
• Hydrophilic surface: 179.821

Pharmacophoric Properties

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