NCID-ZINC01761020

MMsINC code: MMs02367293

• Type: Neutral
• Formula: C₆H₁₃NO₂S
• SMILES: S(CC(N)C(OCC)=O)C
• InChI: InChI=1/C6H13NO2S/c1-3-9-6(8)5(7)4-10-2/h5H,3-4,7H2,1-2H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=34.7388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.241 g/mol
• logS: -1.00916
• SlogP: 0.2398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0663137
• Sterimol/B1: 2.53739
• Sterimol/B2: 2.82903
• Sterimol/B3: 3.15596
• Sterimol/B4: 5.58541
• Sterimol/L: 12.7571

Surface and Volume Properties

• Accessible surface: 382.377
• Positive charged surface: 259.348
• Negative charged surface: 123.029
• Volume: 160.875
• Hydrophobic surface: 236.564
• Hydrophilic surface: 145.813

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1