IFLAB-ZINC04569630

MMsINC code: MMs02059888

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1cc(ccc1C)C
• InChI: InChI=1/C19H23N3O4S2/c1-13-7-8-14(2)16(11-13)21-19(24)18(23)20-12-15-5-3-9-22(15)28(25,26)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=93.0524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.61922
• SlogP: 2.27294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652714
• Sterimol/B1: 2.21157
• Sterimol/B2: 4.16974
• Sterimol/B3: 4.78511
• Sterimol/B4: 7.55914
• Sterimol/L: 19.6772

Surface and Volume Properties

• Accessible surface: 687.687
• Positive charged surface: 385.223
• Negative charged surface: 302.464
• Volume: 375.5
• Hydrophobic surface: 556.447
• Hydrophilic surface: 131.24

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