NCID-ZINC01693441

MMsINC code: MMs02324918

• Type: Ionized
• Formula: C₇H₁₁O₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=20.3573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.294 g/mol
• logS: -3.60032
• SlogP: 0.5711
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498536
• Sterimol/B1: 2.10636
• Sterimol/B2: 2.95327
• Sterimol/B3: 2.95351
• Sterimol/B4: 6.9218
• Sterimol/L: 13.1427

Surface and Volume Properties

• Accessible surface: 417.847
• Positive charged surface: 210.171
• Negative charged surface: 207.676
• Volume: 185.5
• Hydrophobic surface: 196.708
• Hydrophilic surface: 221.139

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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