PUBCHEM-ZINC06442694

MMsINC code: MMs03732705

• Type: Ionized
• Formula: C₅H₄NO₄S₂-
• SMILES: S1SC(=O)N(C(C(=O)[O-])C)C1=O
• InChI: InChI=1/C5H5NO4S2/c1-2(3(7)8)6-4(9)11-12-5(6)10/h2H,1H3,(H,7,8)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-1.22372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.222 g/mol
• logS: -2.98437
• SlogP: 0.0618
• Reactive groups: 1

Topological Properties

• Globularity: 0.377621
• Sterimol/B1: 2.23733
• Sterimol/B2: 3.5464
• Sterimol/B3: 4.2158
• Sterimol/B4: 5.09941
• Sterimol/L: 9.86956

Surface and Volume Properties

• Accessible surface: 329.069
• Positive charged surface: 90.8642
• Negative charged surface: 238.205
• Volume: 149
• Hydrophobic surface: 161.447
• Hydrophilic surface: 167.622

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1