IBS-ZINC05093653

MMsINC code: MMs01922281

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=49.3623 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: 0.0405758
• Sterimol/B1: 2.50699
• Sterimol/B2: 3.19358
• Sterimol/B3: 3.66944
• Sterimol/B4: 9.84596
• Sterimol/L: 20.4588

Surface and Volume Properties

• Accessible surface: 694.117
• Positive charged surface: 439.485
• Negative charged surface: 254.633
• Volume: 359.75
• Hydrophobic surface: 542.164
• Hydrophilic surface: 151.953

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