FDA-ZINC03831507

MMsINC code: MMs01727407

• Type: Neutral
• Formula: C₃₂H₃₂O₁₃S
• SMILES: s1cccc1C1OC2C(OC(OC3C4C(C(c5c3cc3OCOc3c5)c3cc(OC)c(O)c(OC)c3)C(OC4)=O)C(O)C2O)CO1
• InChI: InChI=1/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21-,23-,24-,26-,27+,28-,29-,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=195.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 656.661 g/mol
• logS: -5.06769
• SlogP: 2.9439
• Reactive groups: 0

Topological Properties

• Globularity: 0.111827
• Sterimol/B1: 2.61769
• Sterimol/B2: 3.53052
• Sterimol/B3: 8.39611
• Sterimol/B4: 9.11078
• Sterimol/L: 22.7971

Surface and Volume Properties

• Accessible surface: 900.627
• Positive charged surface: 622.804
• Negative charged surface: 277.823
• Volume: 556.5
• Hydrophobic surface: 631.371
• Hydrophilic surface: 269.256

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 2
• Oprea's lead like rule: 0