AURORAFEINCHEMIE-ZINC04089179

MMsINC code: MMs00468369

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₄S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(O)=O)c1ccccc1)C
• InChI: InChI=1/C21H31N3O4S/c1-29-12-11-17(22)20(26)23-13-14-7-9-16(10-8-14)19(25)24-18(21(27)28)15-5-3-2-4-6-15/h2-6,14,16-18H,7-13,22H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t14-,16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.4877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.562 g/mol
• logS: -3.37316
• SlogP: 2.027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505511
• Sterimol/B1: 2.50261
• Sterimol/B2: 4.05118
• Sterimol/B3: 4.7044
• Sterimol/B4: 10.1922
• Sterimol/L: 20.3813

Surface and Volume Properties

• Accessible surface: 740.157
• Positive charged surface: 476.703
• Negative charged surface: 263.453
• Volume: 410.375
• Hydrophobic surface: 504.056
• Hydrophilic surface: 236.101

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1