IFLAB-ZINC04569343

MMsINC code: MMs02059717

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CC1)c1ccc(cc1)C
• InChI: InChI=1/C17H23N3O4S/c1-12-4-8-15(9-5-12)25(23,24)20-10-2-3-14(20)11-18-16(21)17(22)19-13-6-7-13/h4-5,8-9,13-14H,2-3,6-7,10-11H2,1H3,(H,18,21)(H,19,22)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=63.6407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.454 g/mol
• logS: -3.22226
• SlogP: 0.54292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675595
• Sterimol/B1: 2.1471
• Sterimol/B2: 2.55506
• Sterimol/B3: 5.34283
• Sterimol/B4: 10.7183
• Sterimol/L: 15.9472

Surface and Volume Properties

• Accessible surface: 627.136
• Positive charged surface: 391.935
• Negative charged surface: 235.201
• Volume: 337.5
• Hydrophobic surface: 435.47
• Hydrophilic surface: 191.666

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