IFLAB-ZINC04569699

MMsINC code: MMs02059931

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC)c1cc(ccc1C)C
• InChI: InChI=1/C16H23N3O4S/c1-11-6-7-12(2)14(9-11)24(22,23)19-8-4-5-13(19)10-18-16(21)15(20)17-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,17,20)(H,18,21)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=73.3369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.443 g/mol
• logS: -2.83035
• SlogP: 0.31874
• Reactive groups: 0

Topological Properties

• Globularity: 0.117444
• Sterimol/B1: 2.44457
• Sterimol/B2: 3.73781
• Sterimol/B3: 4.56458
• Sterimol/B4: 10.2905
• Sterimol/L: 15.0106

Surface and Volume Properties

• Accessible surface: 574.622
• Positive charged surface: 390.029
• Negative charged surface: 184.594
• Volume: 324.875
• Hydrophobic surface: 424.595
• Hydrophilic surface: 150.027

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