IFLAB-ZINC04569666

MMsINC code: MMs02059908

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CCCCC1)c1cc(ccc1C)C
• InChI: InChI=1/C21H31N3O4S/c1-15-10-11-16(2)19(13-15)29(27,28)24-12-6-9-18(24)14-22-20(25)21(26)23-17-7-4-3-5-8-17/h10-11,13,17-18H,3-9,12,14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=91.6528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.562 g/mol
• logS: -4.30149
• SlogP: 2.02164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679536
• Sterimol/B1: 2.57177
• Sterimol/B2: 3.10384
• Sterimol/B3: 5.31037
• Sterimol/B4: 8.90072
• Sterimol/L: 16.8215

Surface and Volume Properties

• Accessible surface: 660.212
• Positive charged surface: 463.78
• Negative charged surface: 196.432
• Volume: 396.875
• Hydrophobic surface: 560.294
• Hydrophilic surface: 99.918

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