PUBCHEM-ZINC04763885

MMsINC code: MMs03168023

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(CC)C)C(OC)=O)C
• InChI: InChI=1/C20H30N2O5S/c1-5-14(2)17(19(24)26-3)22-18(23)16(11-12-28-4)21-20(25)27-13-15-9-7-6-8-10-15/h6-10,14,16-17H,5,11-13H2,1-4H3,(H,21,25)(H,22,23)/t14-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=67.1317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.535 g/mol
• logS: -4.62819
• SlogP: 3.0048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553
• Sterimol/B1: 2.47837
• Sterimol/B2: 2.56718
• Sterimol/B3: 5.41082
• Sterimol/B4: 10.7989
• Sterimol/L: 19.4451

Surface and Volume Properties

• Accessible surface: 741.755
• Positive charged surface: 482.791
• Negative charged surface: 258.964
• Volume: 400.75
• Hydrophobic surface: 561.152
• Hydrophilic surface: 180.603

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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