SIAL-ZINC04533857

MMsINC code: MMs03918920

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₅S
• SMILES: S(CCC(NC(=O)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C22H33N3O5S/c1-14(2)12-18(24-20(27)17(10-11-31-4)23-15(3)26)21(28)25-19(22(29)30)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=115.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.588 g/mol
• logS: -4.69389
• SlogP: 1.58717
• Reactive groups: 0

Topological Properties

• Globularity: 0.175927
• Sterimol/B1: 2.0699
• Sterimol/B2: 5.42605
• Sterimol/B3: 6.4453
• Sterimol/B4: 8.60671
• Sterimol/L: 17.8315

Surface and Volume Properties

• Accessible surface: 771.555
• Positive charged surface: 483.46
• Negative charged surface: 288.095
• Volume: 436.5
• Hydrophobic surface: 532.575
• Hydrophilic surface: 238.98

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 0