IFLAB-ZINC04569660

MMsINC code: MMs02059903

• Type: Neutral
• Formula: C₁₉H₃₀N₄O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCN(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C19H30N4O4S/c1-14-7-8-15(2)17(12-14)28(26,27)23-10-5-6-16(23)13-21-19(25)18(24)20-9-11-22(3)4/h7-8,12,16H,5-6,9-11,13H2,1-4H3,(H,20,24)(H,21,25)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=93.3501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.539 g/mol
• logS: -2.72824
• SlogP: 0.25054
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544088
• Sterimol/B1: 2.48937
• Sterimol/B2: 3.45176
• Sterimol/B3: 4.95511
• Sterimol/B4: 10.1271
• Sterimol/L: 18.5987

Surface and Volume Properties

• Accessible surface: 685.977
• Positive charged surface: 498.236
• Negative charged surface: 187.741
• Volume: 386.875
• Hydrophobic surface: 539.576
• Hydrophilic surface: 146.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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