ANALYTICONDISCOVERY-ZINC04237021

MMsINC code: MMs00032858

• Type: Neutral
• Formula: C₂₈H₃₇N₃O₅S
• SMILES: s1c2c(nc1NC(OCC=C)=O)C(CC(=O)NC(C)c1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H37N3O5S/c1-5-13-36-26(35)31-25-30-24-19(14-23(34)29-17(2)18-9-7-6-8-10-18)27(3)12-11-22(33)28(4,16-32)21(27)15-20(24)37-25/h5-10,17,19,21-22,32-33H,1,11-16H2,2-4H3,(H,29,34)(H,30,31,35)/t17-,19-,21+,22-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=185.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.686 g/mol
• logS: -5.27357
• SlogP: 4.65607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796897
• Sterimol/B1: 2.1645
• Sterimol/B2: 3.63818
• Sterimol/B3: 6.32682
• Sterimol/B4: 12.7387
• Sterimol/L: 17.9571

Surface and Volume Properties

• Accessible surface: 825.662
• Positive charged surface: 538.217
• Negative charged surface: 287.445
• Volume: 495.125
• Hydrophobic surface: 545.889
• Hydrophilic surface: 279.773

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0