PUBCHEM-ZINC06778424

MMsINC code: MMs03858605

• Type: Neutral
• Formula: C₂₁H₃₄N₄O₃S
• SMILES: s1cccc1C(=O)NC(C(CC)C)C(=O)N1CC(N(CC1)C(=O)NCCCC)C
• InChI: InChI=1/C21H34N4O3S/c1-5-7-10-22-21(28)25-12-11-24(14-16(25)4)20(27)18(15(3)6-2)23-19(26)17-9-8-13-29-17/h8-9,13,15-16,18H,5-7,10-12,14H2,1-4H3,(H,22,28)(H,23,26)/t15-,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=105.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.594 g/mol
• logS: -4.07828
• SlogP: 2.935
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559868
• Sterimol/B1: 2.11807
• Sterimol/B2: 3.39194
• Sterimol/B3: 4.69889
• Sterimol/B4: 8.68023
• Sterimol/L: 21.8821

Surface and Volume Properties

• Accessible surface: 712.583
• Positive charged surface: 473.78
• Negative charged surface: 238.804
• Volume: 412.875
• Hydrophobic surface: 561.425
• Hydrophilic surface: 151.158

Pharmacophoric Properties

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