NCID-ZINC01693441

MMsINC code: MMs02324917

• Type: Neutral
• Formula: C₇H₁₂O₃S₂
• SMILES: S(CC(O)=O)C(=S)OCCCC
• InChI: InChI=1/C7H12O3S2/c1-2-3-4-10-7(11)12-5-6(8)9/h2-5H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=23.3606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.302 g/mol
• logS: -3.33987
• SlogP: 1.9058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0211379
• Sterimol/B1: 2.37518
• Sterimol/B2: 2.37595
• Sterimol/B3: 3.06477
• Sterimol/B4: 4.34912
• Sterimol/L: 15.8368

Surface and Volume Properties

• Accessible surface: 421.807
• Positive charged surface: 245.295
• Negative charged surface: 176.512
• Volume: 188.375
• Hydrophobic surface: 194.054
• Hydrophilic surface: 227.753

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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