NCID-ZINC05540074

MMsINC code: MMs02471472

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₅S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)c1ccccc1)C(OCC)=O)C(O)=O
• InChI: InChI=1/C17H22N2O5S/c1-4-24-16(23)11(18-13(20)10-8-6-5-7-9-10)14-19-12(15(21)22)17(2,3)25-14/h5-9,11-12,14,19H,4H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=98.5853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.438 g/mol
• logS: -3.70504
• SlogP: 1.2424
• Reactive groups: 0

Topological Properties

• Globularity: 0.104457
• Sterimol/B1: 2.49193
• Sterimol/B2: 3.20087
• Sterimol/B3: 4.28769
• Sterimol/B4: 11.2738
• Sterimol/L: 15.3643

Surface and Volume Properties

• Accessible surface: 620.732
• Positive charged surface: 369.101
• Negative charged surface: 251.631
• Volume: 335.75
• Hydrophobic surface: 396.761
• Hydrophilic surface: 223.971

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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