NCID-ZINC01736529

MMsINC code: MMs02357973

• Type: Ionized
• Formula: C₆H₁₆NOS+
• SMILES: S(CC[NH+](C)C)CCO
• InChI: InChI=1/C6H15NOS/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=27.6852 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.266 g/mol
• logS: -0.25338
• SlogP: -1.1436
• Reactive groups: 0

Topological Properties

• Globularity: 0.0515634
• Sterimol/B1: 2.16045
• Sterimol/B2: 2.75265
• Sterimol/B3: 2.94445
• Sterimol/B4: 4.75016
• Sterimol/L: 13.295

Surface and Volume Properties

• Accessible surface: 375.607
• Positive charged surface: 318.944
• Negative charged surface: 56.6636
• Volume: 162.875
• Hydrophobic surface: 232.401
• Hydrophilic surface: 143.206

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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