ANALYTICONDISCOVERY-ZINC04151687

MMsINC code: MMs00029457

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)N1Cc2c(CC1C(OC)=O)cccc2
• InChI: InChI=1/C27H30N2O7S/c1-35-23-13-18(37-3)8-9-19(23)25(32)28-20-10-17(12-22(30)24(20)31)26(33)29-14-16-7-5-4-6-15(16)11-21(29)27(34)36-2/h4-10,13,20-22,24,30-31H,11-12,14H2,1-3H3,(H,28,32)/t20-,21+,22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=227.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.61 g/mol
• logS: -5.1704
• SlogP: 1.96027
• Reactive groups: 0

Topological Properties

• Globularity: 0.132032
• Sterimol/B1: 3.78039
• Sterimol/B2: 4.31343
• Sterimol/B3: 6.08913
• Sterimol/B4: 8.76134
• Sterimol/L: 19.2482

Surface and Volume Properties

• Accessible surface: 811.348
• Positive charged surface: 541.761
• Negative charged surface: 269.587
• Volume: 475.375
• Hydrophobic surface: 601.81
• Hydrophilic surface: 209.538

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0