ANALYTICONDISCOVERY-ZINC04237001

MMsINC code: MMs00032836

• Type: Neutral
• Formula: C₂₇H₃₅N₃O₅S
• SMILES: s1c2c(nc1NC(OCC=C)=O)C(CC(=O)NCc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H35N3O5S/c1-4-12-35-25(34)30-24-29-23-18(13-22(33)28-15-17-8-6-5-7-9-17)26(2)11-10-21(32)27(3,16-31)20(26)14-19(23)36-24/h4-9,18,20-21,31-32H,1,10-16H2,2-3H3,(H,28,33)(H,29,30,34)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=180.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.659 g/mol
• logS: -4.94636
• SlogP: 4.26597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0639465
• Sterimol/B1: 2.64304
• Sterimol/B2: 4.92549
• Sterimol/B3: 8.49879
• Sterimol/B4: 9.37039
• Sterimol/L: 17.9262

Surface and Volume Properties

• Accessible surface: 806.418
• Positive charged surface: 530.446
• Negative charged surface: 275.972
• Volume: 480.25
• Hydrophobic surface: 524.827
• Hydrophilic surface: 281.591

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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