OAKWOOD-ZINC04244651

MMsINC code: MMs02549342

• Type: Ionized
• Formula: C₃H₇O₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=6.76947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.218 g/mol
• logS: -0.87284
• SlogP: -0.1485
• Reactive groups: 1

Topological Properties

• Globularity: 0.14691
• Sterimol/B1: 2.97736
• Sterimol/B2: 2.97765
• Sterimol/B3: 3.01718
• Sterimol/B4: 3.18357
• Sterimol/L: 10.5054

Surface and Volume Properties

• Accessible surface: 304.6
• Positive charged surface: 126.934
• Negative charged surface: 177.667
• Volume: 117.875
• Hydrophobic surface: 127.463
• Hydrophilic surface: 177.137

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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