OAKWOOD-ZINC04244651

MMsINC code: MMs02549341

• Type: Neutral
• Formula: C₃H₈O₃S₂
• SMILES: S(O)(=O)(=O)CCCS
• InChI: InChI=1/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-4.41444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.226 g/mol
• logS: -0.80132
• SlogP: -0.3716
• Reactive groups: 1

Topological Properties

• Globularity: 0.0909613
• Sterimol/B1: 2.59738
• Sterimol/B2: 3.04626
• Sterimol/B3: 3.04789
• Sterimol/B4: 3.10659
• Sterimol/L: 11.1055

Surface and Volume Properties

• Accessible surface: 314.42
• Positive charged surface: 160.94
• Negative charged surface: 153.48
• Volume: 120.375
• Hydrophobic surface: 135.688
• Hydrophilic surface: 178.732

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