PUBCHEM-ZINC04537016

MMsINC code: MMs03131162

• Type: Neutral
• Formula: C₂₀H₃₅NO₁₃S
• SMILES: S(CCC(OC)=O)CCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(=O)C
• InChI: InChI=1/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=145.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.56 g/mol
• logS: -0.4669
• SlogP: -3.9328
• Reactive groups: 1

Topological Properties

• Globularity: 0.0872246
• Sterimol/B1: 2.13728
• Sterimol/B2: 4.51206
• Sterimol/B3: 5.51091
• Sterimol/B4: 10.1869
• Sterimol/L: 23.2194

Surface and Volume Properties

• Accessible surface: 832.96
• Positive charged surface: 640.508
• Negative charged surface: 192.452
• Volume: 458.25
• Hydrophobic surface: 480.391
• Hydrophilic surface: 352.569

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0