IFLAB-ZINC04357586

MMsINC code: MMs02046837

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₅S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCN(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C19H30N4O5S/c1-14-6-7-15(2)16(12-14)29(26,27)23-9-5-11-28-17(23)13-21-19(25)18(24)20-8-10-22(3)4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=101.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.538 g/mol
• logS: -2.54984
• SlogP: -0.16546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570429
• Sterimol/B1: 2.51075
• Sterimol/B2: 3.91617
• Sterimol/B3: 4.39187
• Sterimol/B4: 9.44387
• Sterimol/L: 18.5174

Surface and Volume Properties

• Accessible surface: 685.795
• Positive charged surface: 506.721
• Negative charged surface: 179.075
• Volume: 394.75
• Hydrophobic surface: 541.752
• Hydrophilic surface: 144.043

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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