ENAMINE-ZINC06113698

MMsINC code: MMs01657756

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₄S
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)NC1CCCCCCC1
• InChI: InChI=1/C21H32N2O4S/c1-16-14-23(15-17(2)27-16)28(25,26)20-12-8-9-18(13-20)21(24)22-19-10-6-4-3-5-7-11-19/h8-9,12-13,16-17,19H,3-7,10-11,14-15H2,1-2H3,(H,22,24)/t16-,17+

Potential Energy
Epot(MMFF94)=120.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.563 g/mol
• logS: -4.89205
• SlogP: 3.3272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0763979
• Sterimol/B1: 1.969
• Sterimol/B2: 4.40479
• Sterimol/B3: 5.00311
• Sterimol/B4: 8.92092
• Sterimol/L: 17.9929

Surface and Volume Properties

• Accessible surface: 677.984
• Positive charged surface: 451.463
• Negative charged surface: 226.521
• Volume: 390.5
• Hydrophobic surface: 535.728
• Hydrophilic surface: 142.256

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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