ENAMINE-ZINC03441300

MMsINC code: MMs01444233

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc(C(=O)NCC2(N3CCCCC3)CCCCC2)c(OC)cc1
• InChI: InChI=1/C20H31N3O4S/c1-27-18-9-8-16(28(21,25)26)14-17(18)19(24)22-15-20(10-4-2-5-11-20)23-12-6-3-7-13-23/h8-9,14H,2-7,10-13,15H2,1H3,(H,22,24)(H2,21,25,26)

Potential Energy
Epot(MMFF94)=67.6667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.551 g/mol
• logS: -3.93118
• SlogP: 2.2612
• Reactive groups: 0

Topological Properties

• Globularity: 0.246329
• Sterimol/B1: 2.41386
• Sterimol/B2: 3.00436
• Sterimol/B3: 7.13549
• Sterimol/B4: 8.25339
• Sterimol/L: 13.495

Surface and Volume Properties

• Accessible surface: 657.779
• Positive charged surface: 468.286
• Negative charged surface: 189.493
• Volume: 382.5
• Hydrophobic surface: 498.809
• Hydrophilic surface: 158.97

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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