PUBCHEM-ZINC03163409

MMsINC code: MMs03003838

• Type: Neutral
• Formula: C₄H₇NO₃S₂
• SMILES: S(CCCS(O)(=O)=O)C#N
• InChI: InChI=1/C4H7NO3S2/c5-4-9-2-1-3-10(6,7)8/h1-3H2,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-2.88149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.236 g/mol
• logS: -1.23807
• SlogP: -0.087116
• Reactive groups: 0

Topological Properties

• Globularity: 0.065955
• Sterimol/B1: 2.76558
• Sterimol/B2: 3.04646
• Sterimol/B3: 3.04769
• Sterimol/B4: 3.19139
• Sterimol/L: 12.9537

Surface and Volume Properties

• Accessible surface: 352.699
• Positive charged surface: 162.904
• Negative charged surface: 189.795
• Volume: 143.25
• Hydrophobic surface: 99.7917
• Hydrophilic surface: 252.9073

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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