ENAMINE-ZINC04218839

MMsINC code: MMs01535884

• Type: Neutral
• Formula: C₇H₉NO₂S₂
• SMILES: s1cc(nc1C)CSCC(O)=O
• InChI: InChI=1/C7H9NO2S2/c1-5-8-6(3-12-5)2-11-4-7(9)10/h3H,2,4H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=28.2776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.286 g/mol
• logS: -1.361
• SlogP: 2.03572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577817
• Sterimol/B1: 2.47705
• Sterimol/B2: 3.12129
• Sterimol/B3: 3.29286
• Sterimol/B4: 5.21461
• Sterimol/L: 13.6542

Surface and Volume Properties

• Accessible surface: 400.427
• Positive charged surface: 220.969
• Negative charged surface: 179.458
• Volume: 173.75
• Hydrophobic surface: 252.48
• Hydrophilic surface: 147.947

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