NCID-ZINC01593790

MMsINC code: MMs02248195

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₅S
• SMILES: S(=O)(=O)(NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O)Cc1ccccc1
• InChI: InChI=1/C19H30N2O5S/c1-13(2)10-16(18(22)20-17(19(23)24)11-14(3)4)21-27(25,26)12-15-8-6-5-7-9-15/h5-9,13-14,16-17,21H,10-12H2,1-4H3,(H,20,22)(H,23,24)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=68.4662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.524 g/mol
• logS: -4.45415
• SlogP: 2.4026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825574
• Sterimol/B1: 2.20257
• Sterimol/B2: 3.95861
• Sterimol/B3: 6.07702
• Sterimol/B4: 8.92453
• Sterimol/L: 17.6225

Surface and Volume Properties

• Accessible surface: 668.494
• Positive charged surface: 407.555
• Negative charged surface: 260.938
• Volume: 380.375
• Hydrophobic surface: 425.401
• Hydrophilic surface: 243.093

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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