NCID-ZINC04760635

MMsINC code: MMs02401480

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₆S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C17H24N2O6S/c1-11(20)14(16(22)23)19-15(21)13(8-9-26-2)18-17(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,24)(H,19,21)(H,22,23)/t11-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=64.5187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.453 g/mol
• logS: -3.09456
• SlogP: 1.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457756
• Sterimol/B1: 2.47577
• Sterimol/B2: 4.32816
• Sterimol/B3: 4.46103
• Sterimol/B4: 8.71413
• Sterimol/L: 18.7813

Surface and Volume Properties

• Accessible surface: 681.983
• Positive charged surface: 408.472
• Negative charged surface: 273.511
• Volume: 353.75
• Hydrophobic surface: 425.526
• Hydrophilic surface: 256.457

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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