PUBCHEM-ZINC06021124

MMsINC code: MMs03496356

• Type: Neutral
• Formula: C₁₆H₃₀N₂O₆S
• SMILES: S(C)C1OC(C(NC(=O)C2N(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)/t8-,9-,10-,11-,12+,13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=127.275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.49 g/mol
• logS: -1.2397
• SlogP: -1.2291
• Reactive groups: 0

Topological Properties

• Globularity: 0.204009
• Sterimol/B1: 2.47837
• Sterimol/B2: 2.75411
• Sterimol/B3: 7.07042
• Sterimol/B4: 8.12439
• Sterimol/L: 14.0279

Surface and Volume Properties

• Accessible surface: 589.328
• Positive charged surface: 457.54
• Negative charged surface: 131.788
• Volume: 356.25
• Hydrophobic surface: 424.922
• Hydrophilic surface: 164.406

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• 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