PUBCHEM-ZINC06030217

MMsINC code: MMs03502671

• Type: Ionized
• Formula: C₁₆H₃₁N₂O₆S+
• SMILES: S(C)C1OC(C(NC(=O)C2[NH+](CCC2)C)C(OC)C)C(O)C(O)C1O
• InChI: InChI=1/C16H30N2O6S/c1-8(23-3)10(17-15(22)9-6-5-7-18(9)2)14-12(20)11(19)13(21)16(24-14)25-4/h8-14,16,19-21H,5-7H2,1-4H3,(H,17,22)/p+1/t8-,9-,10+,11-,12+,13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=98.2761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.498 g/mol
• logS: -1.21531
• SlogP: -2.6462
• Reactive groups: 0

Topological Properties

• Globularity: 0.125001
• Sterimol/B1: 2.13034
• Sterimol/B2: 2.57196
• Sterimol/B3: 5.55604
• Sterimol/B4: 8.42151
• Sterimol/L: 15.6881

Surface and Volume Properties

• Accessible surface: 596.2
• Positive charged surface: 453.182
• Negative charged surface: 143.018
• Volume: 359
• Hydrophobic surface: 401.491
• Hydrophilic surface: 194.709

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 8

Drug- and Lead-like Properties

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