NCID-ZINC01722062

MMsINC code: MMs02346613

• Type: Neutral
• Formula: C₇H₁₇NO₂S
• SMILES: S(=O)(=O)(CCC)CCN(C)C
• InChI: InChI=1/C7H17NO2S/c1-4-6-11(9,10)7-5-8(2)3/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=9.48926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.284 g/mol
• logS: -0.12858
• SlogP: 0.3728
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543687
• Sterimol/B1: 2.66461
• Sterimol/B2: 3.06333
• Sterimol/B3: 3.78915
• Sterimol/B4: 4.31786
• Sterimol/L: 13.726

Surface and Volume Properties

• Accessible surface: 396.321
• Positive charged surface: 302.474
• Negative charged surface: 93.8468
• Volume: 179.375
• Hydrophobic surface: 312.832
• Hydrophilic surface: 83.489

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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