ASINEX-ZINC04992804

MMsINC code: MMs00425017

• Type: Neutral
• Formula: C₄H₉NO₄S
• SMILES: S(=O)(=O)(N(CC(O)=O)C)C
• InChI: InChI=1/C4H9NO4S/c1-5(3-4(6)7)10(2,8)9/h3H2,1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=10.8592 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.185 g/mol
• logS: 0.52958
• SlogP: -1.0376
• Reactive groups: 0

Topological Properties

• Globularity: 0.194769
• Sterimol/B1: 1.969
• Sterimol/B2: 2.99369
• Sterimol/B3: 3.78983
• Sterimol/B4: 5.26775
• Sterimol/L: 10.2114

Surface and Volume Properties

• Accessible surface: 322.566
• Positive charged surface: 196.938
• Negative charged surface: 125.628
• Volume: 133.75
• Hydrophobic surface: 167.496
• Hydrophilic surface: 155.07

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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