BACHEM-ZINC02560339

MMsINC code: MMs00483789

• Type: Neutral
• Formula: C₆H₁₁NO₃S
• SMILES: S(CCC(O)=O)CNC(=O)C
• InChI: InChI=1/C6H11NO3S/c1-5(8)7-4-11-3-2-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=-11.6492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.224 g/mol
• logS: -0.34561
• SlogP: 0.2879
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694775
• Sterimol/B1: 2.25326
• Sterimol/B2: 2.94427
• Sterimol/B3: 3.15927
• Sterimol/B4: 5.07832
• Sterimol/L: 12.7645

Surface and Volume Properties

• Accessible surface: 379.944
• Positive charged surface: 237.745
• Negative charged surface: 142.198
• Volume: 159.5
• Hydrophobic surface: 184.195
• Hydrophilic surface: 195.749

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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