ANALYTICONDISCOVERY-ZINC03839751

MMsINC code: MMs00026762

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₆S
• SMILES: S(CC(=O)N1CCC(OCC#C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C22H27N3O6S/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/h1,3-7,16-18H,8-14H2,(H2,23,29)(H,24,30)(H,27,28)/t16-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=144.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.539 g/mol
• logS: -4.53901
• SlogP: 0.026378
• Reactive groups: 0

Topological Properties

• Globularity: 0.067659
• Sterimol/B1: 2.128
• Sterimol/B2: 2.19937
• Sterimol/B3: 5.04098
• Sterimol/B4: 14.2136
• Sterimol/L: 18.6495

Surface and Volume Properties

• Accessible surface: 767.696
• Positive charged surface: 466.43
• Negative charged surface: 301.267
• Volume: 425.625
• Hydrophobic surface: 488.346
• Hydrophilic surface: 279.35

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