PUBCHEM-ZINC05191128

MMsINC code: MMs03222265

• Type: Ionized
• Formula: C₅H₁₀NO₃S₂-
• SMILES: S1CCN(C1)CCS(=O)(=O)[O-]
• InChI: InChI=1/C5H11NO3S2/c7-11(8,9)4-2-6-1-3-10-5-6/h1-5H2,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=9.67598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 196.271 g/mol
• logS: -0.42672
• SlogP: -0.4621
• Reactive groups: 0

Topological Properties

• Globularity: 0.106464
• Sterimol/B1: 2.59806
• Sterimol/B2: 3.14935
• Sterimol/B3: 3.2377
• Sterimol/B4: 4.60076
• Sterimol/L: 11.5291

Surface and Volume Properties

• Accessible surface: 355.249
• Positive charged surface: 189.239
• Negative charged surface: 166.01
• Volume: 156.125
• Hydrophobic surface: 178.343
• Hydrophilic surface: 176.906

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 0
• 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