NCID-ZINC01631308

MMsINC code: MMs02276293

• Type: Neutral
• Formula: C₄H₆O₄S₄
• SMILES: S(SSSCC(O)=O)CC(O)=O
• InChI: InChI=1/C4H6O4S4/c5-3(6)1-9-11-12-10-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=-11.2483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.352 g/mol
• logS: -3.8855
• SlogP: 1.8334
• Reactive groups: 1

Topological Properties

• Globularity: 0.0559085
• Sterimol/B1: 2.58015
• Sterimol/B2: 3.10666
• Sterimol/B3: 3.38975
• Sterimol/B4: 3.91614
• Sterimol/L: 13.7731

Surface and Volume Properties

• Accessible surface: 405.229
• Positive charged surface: 182.764
• Negative charged surface: 164.191
• Volume: 179.125
• Hydrophobic surface: 146.449
• Hydrophilic surface: 258.78

Pharmacophoric Properties

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