CHEMDIV-ZINC04571152

MMsINC code: MMs00938057

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₃S
• SMILES: s1cccc1CC(=O)N(CC1OCCC1)C(CC)(C(=O)NC1CCCC1)C
• InChI: InChI=1/C21H32N2O3S/c1-3-21(2,20(25)22-16-8-4-5-9-16)23(15-17-10-6-12-26-17)19(24)14-18-11-7-13-27-18/h7,11,13,16-17H,3-6,8-10,12,14-15H2,1-2H3,(H,22,25)/t17-,21+/m1/s1

Potential Energy
Epot(MMFF94)=165.833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.564 g/mol
• logS: -3.97286
• SlogP: 3.52567
• Reactive groups: 0

Topological Properties

• Globularity: 0.537188
• Sterimol/B1: 2.41108
• Sterimol/B2: 3.67999
• Sterimol/B3: 7.72195
• Sterimol/B4: 8.16661
• Sterimol/L: 13.7844

Surface and Volume Properties

• Accessible surface: 613.147
• Positive charged surface: 429.417
• Negative charged surface: 183.73
• Volume: 388.5
• Hydrophobic surface: 564.24
• Hydrophilic surface: 48.907

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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