IFLAB-ZINC04248899

MMsINC code: MMs02029563

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₄S
• SMILES: S(CC(=O)NC1CCCC1)C=1NC(=O)C(NC(=O)c2ccc(OC)cc2)=C(N=1)N
• InChI: InChI=1/C19H23N5O4S/c1-28-13-8-6-11(7-9-13)17(26)22-15-16(20)23-19(24-18(15)27)29-10-14(25)21-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)

Potential Energy
Epot(MMFF94)=78.7455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.49 g/mol
• logS: -4.94545
• SlogP: 0.8306
• Reactive groups: 0

Topological Properties

• Globularity: 0.0220419
• Sterimol/B1: 2.37938
• Sterimol/B2: 2.56411
• Sterimol/B3: 4.10204
• Sterimol/B4: 6.46505
• Sterimol/L: 23.5629

Surface and Volume Properties

• Accessible surface: 708.476
• Positive charged surface: 482.268
• Negative charged surface: 226.207
• Volume: 377.875
• Hydrophobic surface: 445.599
• Hydrophilic surface: 262.877

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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