MICROSOURCE-ZINC03874237

MMsINC code: MMs02188237

• 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)=99.0203 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: 0.190128
• Sterimol/B1: 2.10346
• Sterimol/B2: 3.74798
• Sterimol/B3: 6.75786
• Sterimol/B4: 9.36865
• Sterimol/L: 16.9245

Surface and Volume Properties

• Accessible surface: 703.607
• Positive charged surface: 443.286
• Negative charged surface: 260.321
• Volume: 399.75
• Hydrophobic surface: 439.802
• Hydrophilic surface: 263.805

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