ACROSORGANICS-ZINC01661333

MMsINC code: MMs00010350

• Type: Neutral
• Formula: C₅H₆O₄S₃
• SMILES: S(CC(O)=O)C(SCC(O)=O)=S
• InChI: InChI=1/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=25.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 226.297 g/mol
• logS: -3.26253
• SlogP: 0.9069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0131676
• Sterimol/B1: 2.37495
• Sterimol/B2: 2.37531
• Sterimol/B3: 3.53994
• Sterimol/B4: 3.57161
• Sterimol/L: 14.6607

Surface and Volume Properties

• Accessible surface: 385.742
• Positive charged surface: 171.459
• Negative charged surface: 214.283
• Volume: 169.625
• Hydrophobic surface: 63.3793
• Hydrophilic surface: 322.3627

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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