NCID-ZINC05706591

MMsINC code: MMs02487303

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C23H28N2O5S/c1-16(2)20(22(27)28)25-21(26)19(15-31-14-18-11-7-4-8-12-18)24-23(29)30-13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=83.4133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.552 g/mol
• logS: -5.26677
• SlogP: 3.973
• Reactive groups: 0

Topological Properties

• Globularity: 0.093306
• Sterimol/B1: 4.03445
• Sterimol/B2: 4.7028
• Sterimol/B3: 6.28688
• Sterimol/B4: 10.2771
• Sterimol/L: 17.8058

Surface and Volume Properties

• Accessible surface: 792.84
• Positive charged surface: 477.45
• Negative charged surface: 315.39
• Volume: 427.5
• Hydrophobic surface: 572.021
• Hydrophilic surface: 220.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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