CHEMBLOCK-ZINC04581119

MMsINC code: MMs00559485

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₆S
• SMILES: S(CCC1(NC(C2C1C(=O)N(C(C)C)C2=O)c1cccc(OC)c1O)C(O)=O)C
• InChI: InChI=1/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27)/t13-,14-,15+,20+/m0/s1

Potential Energy
Epot(MMFF94)=81.3844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.502 g/mol
• logS: -2.92225
• SlogP: 1.7267
• Reactive groups: 0

Topological Properties

• Globularity: 0.213876
• Sterimol/B1: 2.14516
• Sterimol/B2: 4.57696
• Sterimol/B3: 5.08164
• Sterimol/B4: 10.9945
• Sterimol/L: 14.7021

Surface and Volume Properties

• Accessible surface: 650.041
• Positive charged surface: 417.854
• Negative charged surface: 232.187
• Volume: 381
• Hydrophobic surface: 418.21
• Hydrophilic surface: 231.831

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1