IBS-ZINC04026190

MMsINC code: MMs01874891

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₄S
• SMILES: S(CCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O)C
• InChI: InChI=1/C21H33N3O4S/c1-14(2)12-17(23-19(25)16(22)10-11-29-4)20(26)24-18(21(27)28-3)13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13,22H2,1-4H3,(H,23,25)(H,24,26)/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=114.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.578 g/mol
• logS: -4.61765
• SlogP: 1.49817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0856544
• Sterimol/B1: 2.08159
• Sterimol/B2: 4.09545
• Sterimol/B3: 4.18426
• Sterimol/B4: 11.722
• Sterimol/L: 17.8227

Surface and Volume Properties

• Accessible surface: 719.184
• Positive charged surface: 488.662
• Negative charged surface: 230.522
• Volume: 420.375
• Hydrophobic surface: 520.999
• Hydrophilic surface: 198.185

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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