NCID-ZINC01737340

MMsINC code: MMs02358314

• Type: Neutral
• Formula: C₆H₁₅NO₃S
• SMILES: S(OCCCN(C)C)(=O)(=O)C
• InChI: InChI=1/C6H15NO3S/c1-7(2)5-4-6-10-11(3,8)9/h4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=22.9826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.256 g/mol
• logS: -0.05593
• SlogP: -0.0857
• Reactive groups: 0

Topological Properties

• Globularity: 0.087997
• Sterimol/B1: 1.969
• Sterimol/B2: 3.25179
• Sterimol/B3: 3.34633
• Sterimol/B4: 4.97157
• Sterimol/L: 12.5825

Surface and Volume Properties

• Accessible surface: 386.437
• Positive charged surface: 277.956
• Negative charged surface: 108.481
• Volume: 167.25
• Hydrophobic surface: 297.962
• Hydrophilic surface: 88.475

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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