PUBCHEM-ZINC05648982

MMsINC code: MMs03335237

• Type: Neutral
• Formula: C₁₉H₃₆N₂O₆S
• SMILES: S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)CC)C(O)C)C(O)C(O)C1O
• InChI: InChI=1/C19H36N2O6S/c1-5-7-11-8-12(21(6-2)9-11)18(26)20-13(10(3)22)17-15(24)14(23)16(25)19(27-17)28-4/h10-17,19,22-25H,5-9H2,1-4H3,(H,20,26)/t10-,11-,12+,13-,14+,15-,16+,17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=122.391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.571 g/mol
• logS: -2.45394
• SlogP: -0.4669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0741036
• Sterimol/B1: 2.97391
• Sterimol/B2: 3.47845
• Sterimol/B3: 5.19482
• Sterimol/B4: 7.86922
• Sterimol/L: 18.8942

Surface and Volume Properties

• Accessible surface: 704.149
• Positive charged surface: 514.068
• Negative charged surface: 190.081
• Volume: 405.5
• Hydrophobic surface: 442.904
• Hydrophilic surface: 261.245

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