PUBCHEM-ZINC06036741

MMsINC code: MMs03506635

• Type: Ionized
• Formula: C₆H₁₇N₂O₃S₂+
• SMILES: S(S(=O)(=O)[O-])CC([NH2+]CCC[NH3+])C
• InChI: InChI=1/C6H16N2O3S2/c1-6(8-4-2-3-7)5-12-13(9,10)11/h6,8H,2-5,7H2,1H3,(H,9,10,11)/p+1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=-24.6449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 229.345 g/mol
• logS: -0.72491
• SlogP: -2.2363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0915335
• Sterimol/B1: 1.969
• Sterimol/B2: 3.17691
• Sterimol/B3: 3.54973
• Sterimol/B4: 8.05224
• Sterimol/L: 11.9394

Surface and Volume Properties

• Accessible surface: 417.807
• Positive charged surface: 273.313
• Negative charged surface: 144.495
• Volume: 198.5
• Hydrophobic surface: 174.17
• Hydrophilic surface: 243.637

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1