MICROSOURCE-ZINC03874235

MMsINC code: MMs02188233

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄S
• SMILES: S(CCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=99.4115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.551 g/mol
• logS: -4.20532
• SlogP: 1.40977
• Reactive groups: 0

Topological Properties

• Globularity: 0.183787
• Sterimol/B1: 2.08666
• Sterimol/B2: 5.64104
• Sterimol/B3: 6.02426
• Sterimol/B4: 8.38607
• Sterimol/L: 18.2739

Surface and Volume Properties

• Accessible surface: 722.188
• Positive charged surface: 457.993
• Negative charged surface: 264.195
• Volume: 400.5
• Hydrophobic surface: 461.908
• Hydrophilic surface: 260.28

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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