PUBCHEM-ZINC05438351

MMsINC code: MMs03269362

• Type: Neutral
• Formula: C₆H₁₃NOS
• SMILES: S(C(=O)C)CCN(C)C
• InChI: InChI=1/C6H13NOS/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=17.7756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.242 g/mol
• logS: -0.87498
• SlogP: 0.8277
• Reactive groups: 0

Topological Properties

• Globularity: 0.050999
• Sterimol/B1: 2.61716
• Sterimol/B2: 2.96697
• Sterimol/B3: 3.08389
• Sterimol/B4: 3.57082
• Sterimol/L: 12.2699

Surface and Volume Properties

• Accessible surface: 356.619
• Positive charged surface: 268.873
• Negative charged surface: 87.7458
• Volume: 151.875
• Hydrophobic surface: 283.455
• Hydrophilic surface: 73.164

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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