NCID-ZINC05188021

MMsINC code: MMs02447028

• Type: Neutral
• Formula: C₄H₁₁O₃S₂+
• SMILES: [S+](CCS(O)(=O)=O)(C)C
• InChI: InChI=1/C4H10O3S2/c1-8(2)3-4-9(5,6)7/h3-4H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-4.15874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.261 g/mol
• logS: -0.47259
• SlogP: -0.8136
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875863
• Sterimol/B1: 2.5227
• Sterimol/B2: 3.03058
• Sterimol/B3: 3.50838
• Sterimol/B4: 4.89214
• Sterimol/L: 11.2534

Surface and Volume Properties

• Accessible surface: 343.84
• Positive charged surface: 202.614
• Negative charged surface: 141.226
• Volume: 143.25
• Hydrophobic surface: 158.949
• Hydrophilic surface: 184.891

Pharmacophoric Properties

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