ANALYTICONDISCOVERY-ZINC03839749

MMsINC code: MMs00026759

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₆S
• SMILES: S(CC(=O)N1CCC(OCC=C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C22H29N3O6S/c1-2-10-31-16-8-9-25(19(26)13-32-14-20(27)28)18(12-16)22(30)24-17(21(23)29)11-15-6-4-3-5-7-15/h2-7,16-18H,1,8-14H2,(H2,23,29)(H,24,30)(H,27,28)/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=145.707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.555 g/mol
• logS: -4.11659
• SlogP: 0.57917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630649
• Sterimol/B1: 2.097
• Sterimol/B2: 3.07098
• Sterimol/B3: 4.03594
• Sterimol/B4: 13.2098
• Sterimol/L: 18.7571

Surface and Volume Properties

• Accessible surface: 762.351
• Positive charged surface: 494.521
• Negative charged surface: 267.831
• Volume: 428.625
• Hydrophobic surface: 456.12
• Hydrophilic surface: 306.231

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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