PUBCHEM-ZINC06020291

MMsINC code: MMs03495350

• Type: Ionized
• Formula: C₁₈H₃₅N₂O₆S+
• SMILES: S(C)C1OC(C(NC(=O)C2[NH+](CC(C2)C(C)C)C)C(O)C)C(O)C(O)C1O
• InChI: InChI=1/C18H34N2O6S/c1-8(2)10-6-11(20(4)7-10)17(25)19-12(9(3)21)16-14(23)13(22)15(24)18(26-16)27-5/h8-16,18,21-24H,6-7H2,1-5H3,(H,19,25)/p+1/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=93.6362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.552 g/mol
• logS: -2.10234
• SlogP: -2.4182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650187
• Sterimol/B1: 3.17109
• Sterimol/B2: 4.05306
• Sterimol/B3: 4.08397
• Sterimol/B4: 6.53658
• Sterimol/L: 16.8388

Surface and Volume Properties

• Accessible surface: 646.127
• Positive charged surface: 467.478
• Negative charged surface: 178.649
• Volume: 389.875
• Hydrophobic surface: 389.142
• Hydrophilic surface: 256.985

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 9

Drug- and Lead-like Properties

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