ENAMINE-ZINC06784903

MMsINC code: MMs01696001

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₃S
• SMILES: S(CCCNC(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1ccccc1
• InChI: InChI=1/C22H31N3O3S/c1-16-12-21(2,3)15-22(13-16)19(27)25(20(28)24-22)14-18(26)23-10-7-11-29-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,23,26)(H,24,28)/t16-,22-/m1/s1

Potential Energy
Epot(MMFF94)=60.074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.574 g/mol
• logS: -6.24137
• SlogP: 3.4218
• Reactive groups: 0

Topological Properties

• Globularity: 0.040146
• Sterimol/B1: 1.969
• Sterimol/B2: 4.17829
• Sterimol/B3: 4.75353
• Sterimol/B4: 7.83599
• Sterimol/L: 22.2881

Surface and Volume Properties

• Accessible surface: 724.055
• Positive charged surface: 473.05
• Negative charged surface: 251.005
• Volume: 409
• Hydrophobic surface: 511.73
• Hydrophilic surface: 212.325

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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