IFLAB-ZINC04569703

MMsINC code: MMs02059935

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C18H27N3O4S/c1-12(2)20-18(23)17(22)19-11-15-6-5-9-21(15)26(24,25)16-10-13(3)7-8-14(16)4/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,19,22)(H,20,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=76.9798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.497 g/mol
• logS: -3.48477
• SlogP: 1.09734
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934693
• Sterimol/B1: 2.48086
• Sterimol/B2: 3.71371
• Sterimol/B3: 4.63447
• Sterimol/B4: 10.1459
• Sterimol/L: 16.3137

Surface and Volume Properties

• Accessible surface: 634.575
• Positive charged surface: 409.05
• Negative charged surface: 225.524
• Volume: 359.25
• Hydrophobic surface: 458.22
• Hydrophilic surface: 176.355

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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