NCID-ZINC01722064

MMsINC code: MMs02346618

• Type: Ionized
• Formula: C₈H₂₂N₂O₂S+2
• SMILES: S(=O)(=O)(CC[NH+](C)C)CC[NH+](C)C
• InChI: InChI=1/C8H20N2O2S/c1-9(2)5-7-13(11,12)8-6-10(3)4/h5-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=12.4631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 210.342 g/mol
• logS: 0.55129
• SlogP: -3.3098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657023
• Sterimol/B1: 2.6499
• Sterimol/B2: 2.80281
• Sterimol/B3: 3.77945
• Sterimol/B4: 3.99283
• Sterimol/L: 14.871

Surface and Volume Properties

• Accessible surface: 453.062
• Positive charged surface: 391.018
• Negative charged surface: 62.0449
• Volume: 215.25
• Hydrophobic surface: 280.91
• Hydrophilic surface: 172.152

Pharmacophoric Properties

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