IFLAB-ZINC05258971

MMsINC code: MMs02087982

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₃S
• SMILES: S=C(Nc1cc(NC(=O)CC(NCc2ccccc2)C(O)=O)ccc1)NCC=C
• InChI: InChI=1/C21H24N4O3S/c1-2-11-22-21(29)25-17-10-6-9-16(12-17)24-19(26)13-18(20(27)28)23-14-15-7-4-3-5-8-15/h2-10,12,18,23H,1,11,13-14H2,(H,24,26)(H,27,28)(H2,22,25,29)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=115.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.514 g/mol
• logS: -4.75575
• SlogP: 2.997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490566
• Sterimol/B1: 2.68899
• Sterimol/B2: 5.27343
• Sterimol/B3: 5.64926
• Sterimol/B4: 7.35812
• Sterimol/L: 20.6684

Surface and Volume Properties

• Accessible surface: 727.29
• Positive charged surface: 434.737
• Negative charged surface: 292.553
• Volume: 391.625
• Hydrophobic surface: 453.642
• Hydrophilic surface: 273.648

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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