ENAMINE-ZINC03488898

MMsINC code: MMs01470007

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅S
• SMILES: S(=O)(=O)(NC(C(C)C)C(OCC(=O)NC1CCCc2c1cccc2)=O)c1ccccc1
• InChI: InChI=1/C23H28N2O5S/c1-16(2)22(25-31(28,29)18-11-4-3-5-12-18)23(27)30-15-21(26)24-20-14-8-10-17-9-6-7-13-19(17)20/h3-7,9,11-13,16,20,22,25H,8,10,14-15H2,1-2H3,(H,24,26)/t20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=75.9525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.552 g/mol
• logS: -5.20311
• SlogP: 2.82197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619679
• Sterimol/B1: 2.64499
• Sterimol/B2: 2.75806
• Sterimol/B3: 6.2576
• Sterimol/B4: 7.76827
• Sterimol/L: 19.4563

Surface and Volume Properties

• Accessible surface: 714.221
• Positive charged surface: 432.836
• Negative charged surface: 281.385
• Volume: 413.25
• Hydrophobic surface: 555.661
• Hydrophilic surface: 158.56

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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