PUBCHEM-ZINC03163409

MMsINC code: MMs03003839

• Type: Ionized
• Formula: C₄H₆NO₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=4.44452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.228 g/mol
• logS: -1.30959
• SlogP: 0.135984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827778
• Sterimol/B1: 2.84621
• Sterimol/B2: 3.04269
• Sterimol/B3: 3.0445
• Sterimol/B4: 3.36757
• Sterimol/L: 12.3285

Surface and Volume Properties

• Accessible surface: 338.093
• Positive charged surface: 131.12
• Negative charged surface: 206.973
• Volume: 137.625
• Hydrophobic surface: 98.0303
• Hydrophilic surface: 240.0627

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