PUBCHEM-ZINC04537010

MMsINC code: MMs03131161

• 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)=143.605 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: 0.077575
• Sterimol/B1: 2.47413
• Sterimol/B2: 4.60841
• Sterimol/B3: 5.07373
• Sterimol/B4: 9.25027
• Sterimol/L: 23.2304

Surface and Volume Properties

• Accessible surface: 810.375
• Positive charged surface: 620.965
• Negative charged surface: 189.41
• Volume: 456.75
• Hydrophobic surface: 470.321
• Hydrophilic surface: 340.054

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