IFLAB-ZINC03865752

MMsINC code: MMs02005755

• Type: Ionized
• Formula: C₄H₇O₆S₂-
• SMILES: S(OC1CCS(=O)(=O)C1)(=O)(=O)[O-]
• InChI: InChI=1/C4H8O6S2/c5-11(6)2-1-4(3-11)10-12(7,8)9/h4H,1-3H2,(H,7,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-7.44098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.226 g/mol
• logS: -0.39895
• SlogP: -1.3497
• Reactive groups: 0

Topological Properties

• Globularity: 0.17034
• Sterimol/B1: 2.48569
• Sterimol/B2: 2.61631
• Sterimol/B3: 3.49445
• Sterimol/B4: 4.70156
• Sterimol/L: 10.3061

Surface and Volume Properties

• Accessible surface: 335.441
• Positive charged surface: 124.362
• Negative charged surface: 211.079
• Volume: 143
• Hydrophobic surface: 134.633
• Hydrophilic surface: 200.808

Pharmacophoric Properties

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