PHARMEK-ZINC01815898

MMsINC code: MMs02622471

• Type: Neutral
• Formula: C₁₈H₃₄N₂O₆S
• SMILES: S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C(O)C(O)C1O
• InChI: InChI=1/C18H34N2O6S/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/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12+,13+,14-,15-,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=151.756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.544 g/mol
• logS: -2.12673
• SlogP: -0.857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804908
• Sterimol/B1: 2.81397
• Sterimol/B2: 4.61487
• Sterimol/B3: 4.72139
• Sterimol/B4: 6.71614
• Sterimol/L: 16.7207

Surface and Volume Properties

• Accessible surface: 624.418
• Positive charged surface: 482.241
• Negative charged surface: 142.177
• Volume: 383.875
• Hydrophobic surface: 385.707
• Hydrophilic surface: 238.711

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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