IFLAB-ZINC04554126

MMsINC code: MMs02059000

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC=C)c1ccc(cc1)C
• InChI: InChI=1/C19H27N3O4S/c1-3-12-20-18(23)19(24)21-13-11-16-6-4-5-14-22(16)27(25,26)17-9-7-15(2)8-10-17/h3,7-10,16H,1,4-6,11-14H2,2H3,(H,20,23)(H,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=76.6133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.508 g/mol
• logS: -3.56965
• SlogP: 1.34672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0508651
• Sterimol/B1: 2.24559
• Sterimol/B2: 2.46848
• Sterimol/B3: 4.99891
• Sterimol/B4: 11.693
• Sterimol/L: 17.836

Surface and Volume Properties

• Accessible surface: 676.104
• Positive charged surface: 423.656
• Negative charged surface: 252.447
• Volume: 369.125
• Hydrophobic surface: 472.435
• Hydrophilic surface: 203.669

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