NCID-ZINC04763722

MMsINC code: MMs02401568

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-4-13(2)16(17(22)20-15(18(23)24)10-11-27-3)21-19(25)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t13-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=57.9033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.21586
• SlogP: 2.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0467991
• Sterimol/B1: 2.14834
• Sterimol/B2: 2.83609
• Sterimol/B3: 4.09507
• Sterimol/B4: 10.6396
• Sterimol/L: 20.3288

Surface and Volume Properties

• Accessible surface: 715.305
• Positive charged surface: 436.391
• Negative charged surface: 278.914
• Volume: 382.625
• Hydrophobic surface: 476.421
• Hydrophilic surface: 238.884

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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