FDA-ZINC03831040

MMsINC code: MMs01726931

• Type: Neutral
• Formula: C₂H₆O₃S₂
• SMILES: S(O)(=O)(=O)CCS
• InChI: InChI=1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

Potential Energy
Epot(MMFF94)=-8.66004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.199 g/mol
• logS: -0.59955
• SlogP: -0.7617
• Reactive groups: 1

Topological Properties

• Globularity: 0.118004
• Sterimol/B1: 2.5699
• Sterimol/B2: 3.04602
• Sterimol/B3: 3.04713
• Sterimol/B4: 3.18425
• Sterimol/L: 9.85029

Surface and Volume Properties

• Accessible surface: 284.084
• Positive charged surface: 133.64
• Negative charged surface: 150.444
• Volume: 103.375
• Hydrophobic surface: 105.093
• Hydrophilic surface: 178.991

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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