ENAMINE-ZINC04218839

MMsINC code: MMs01535885

• Type: Ionized
• Formula: C₇H₈NO₂S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=30.6967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.278 g/mol
• logS: -1.62145
• SlogP: 0.70102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595399
• Sterimol/B1: 2.59437
• Sterimol/B2: 2.80753
• Sterimol/B3: 3.08511
• Sterimol/B4: 4.96997
• Sterimol/L: 13.2332

Surface and Volume Properties

• Accessible surface: 396.667
• Positive charged surface: 180.724
• Negative charged surface: 215.943
• Volume: 171.75
• Hydrophobic surface: 252.188
• Hydrophilic surface: 144.479

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