PUBCHEM-ZINC02606094

MMsINC code: MMs02905841

• Type: Ionized
• Formula: C₁₈H₃₂N₂O₆S-2
• SMILES: S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C([O-])C(O)C1[O-]
• InChI: InChI=1/C18H32N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-22H,5-8H2,1-4H3,(H,19,25)/q-2/t9-,10-,11+,12-,13-,14+,15+,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=108.409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.528 g/mol
• logS: -2.26977
• SlogP: 0.0194
• Reactive groups: 0

Topological Properties

• Globularity: 0.226977
• Sterimol/B1: 3.98746
• Sterimol/B2: 5.09139
• Sterimol/B3: 5.32833
• Sterimol/B4: 7.69685
• Sterimol/L: 15.1667

Surface and Volume Properties

• Accessible surface: 628.553
• Positive charged surface: 418.297
• Negative charged surface: 210.256
• Volume: 379.25
• Hydrophobic surface: 435.558
• Hydrophilic surface: 192.995

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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