IBS-ZINC05093656

MMsINC code: MMs01922282

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₃S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NCc1cccnc1)C
• InChI: InChI=1/C19H23N3O3S/c1-26-11-9-17(18(23)21-13-16-8-5-10-20-12-16)22-19(24)25-14-15-6-3-2-4-7-15/h2-8,10,12,17H,9,11,13-14H2,1H3,(H,21,23)(H,22,24)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=50.042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.477 g/mol
• logS: -3.48381
• SlogP: 3.2787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429101
• Sterimol/B1: 2.5134
• Sterimol/B2: 3.2824
• Sterimol/B3: 3.88306
• Sterimol/B4: 9.95602
• Sterimol/L: 20.4816

Surface and Volume Properties

• Accessible surface: 691.281
• Positive charged surface: 438.185
• Negative charged surface: 253.096
• Volume: 359.875
• Hydrophobic surface: 539.793
• Hydrophilic surface: 151.488

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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