NCID-ZINC05352738

MMsINC code: MMs02454462

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅S
• SMILES: S(=O)(Cc1ccccc1)CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO
• InChI: InChI=1/C18H21N3O5S/c1-12-15(17(24)21-18(25)19-12)7-8-16(23)20-14(9-22)11-27(26)10-13-5-3-2-4-6-13/h2-8,14,22H,9-11H2,1H3,(H,20,23)(H2,19,21,24,25)/b8-7+/t14-,27-/m0/s1

Potential Energy
Epot(MMFF94)=52.5144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.448 g/mol
• logS: -3.2332
• SlogP: 0.3484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842964
• Sterimol/B1: 2.31551
• Sterimol/B2: 5.53022
• Sterimol/B3: 5.83111
• Sterimol/B4: 6.4675
• Sterimol/L: 17.3294

Surface and Volume Properties

• Accessible surface: 670.062
• Positive charged surface: 404.71
• Negative charged surface: 265.353
• Volume: 349.125
• Hydrophobic surface: 420.119
• Hydrophilic surface: 249.943

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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