APOLLO-ZINC01678038

MMsINC code: MMs00049749

• Type: Neutral
• Formula: C₃H₉NO₂S₂
• SMILES: S(SCCN)(=O)(=O)C
• InChI: InChI=1/C3H9NO2S2/c1-8(5,6)7-3-2-4/h2-4H2,1H3

Potential Energy
Epot(MMFF94)=12.0997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.242 g/mol
• logS: -0.49687
• SlogP: -0.3621
• Reactive groups: 0

Topological Properties

• Globularity: 0.147949
• Sterimol/B1: 2.22715
• Sterimol/B2: 2.29561
• Sterimol/B3: 4.10781
• Sterimol/B4: 4.3
• Sterimol/L: 9.53138

Surface and Volume Properties

• Accessible surface: 311.159
• Positive charged surface: 175.813
• Negative charged surface: 135.347
• Volume: 126.5
• Hydrophobic surface: 140.166
• Hydrophilic surface: 170.993

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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