PUBCHEM-ZINC00572642

MMsINC code: MMs02707216

• Type: Ionized
• Formula: C₆H₁₄NS₂-
• SMILES: [S-]CC[NH+](CC[S-])CC
• InChI: InChI=1/C6H15NS2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3/p-1

Potential Energy
Epot(MMFF94)=11.5248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.317 g/mol
• logS: -2.03577
• SlogP: -1.015
• Reactive groups: 0

Topological Properties

• Globularity: 0.267641
• Sterimol/B1: 2.52174
• Sterimol/B2: 2.57314
• Sterimol/B3: 3.45537
• Sterimol/B4: 6.98594
• Sterimol/L: 11.937

Surface and Volume Properties

• Accessible surface: 374.678
• Positive charged surface: 190.165
• Negative charged surface: 184.513
• Volume: 170.375
• Hydrophobic surface: 189.815
• Hydrophilic surface: 184.863

Pharmacophoric Properties

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