PUBCHEM-ZINC04576848

MMsINC code: MMs03136993

• Type: Neutral
• Formula: C₆H₁₃NS
• SMILES: S(CCN(C)C)C=C
• InChI: InChI=1/C6H13NS/c1-4-8-6-5-7(2)3/h4H,1,5-6H2,2-3H3

Potential Energy
Epot(MMFF94)=19.9006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.243 g/mol
• logS: -0.74329
• SlogP: 1.4247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507479
• Sterimol/B1: 2.0568
• Sterimol/B2: 2.54899
• Sterimol/B3: 3.07597
• Sterimol/B4: 4.54115
• Sterimol/L: 12.348

Surface and Volume Properties

• Accessible surface: 348.508
• Positive charged surface: 256.23
• Negative charged surface: 92.2778
• Volume: 146.125
• Hydrophobic surface: 272.953
• Hydrophilic surface: 75.555

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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