ASINEX-ZINC00885220

MMsINC code: MMs00207729

• Type: Neutral
• Formula: C₂₆H₂₉N₃O₄S
• SMILES: S=C(Nc1ccccc1C(OC)=O)N(CC1=Cc2cc(ccc2NC1=O)CC)CC1OCCC1
• InChI: InChI=1/C26H29N3O4S/c1-3-17-10-11-22-18(13-17)14-19(24(30)27-22)15-29(16-20-7-6-12-33-20)26(34)28-23-9-5-4-8-21(23)25(31)32-2/h4-5,8-11,13-14,20H,3,6-7,12,15-16H2,1-2H3,(H,27,30)(H,28,34)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=134.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.601 g/mol
• logS: -7.47591
• SlogP: 4.24907
• Reactive groups: 0

Topological Properties

• Globularity: 0.201912
• Sterimol/B1: 5.24304
• Sterimol/B2: 5.781
• Sterimol/B3: 6.0323
• Sterimol/B4: 7.90688
• Sterimol/L: 16.3686

Surface and Volume Properties

• Accessible surface: 783.816
• Positive charged surface: 543.111
• Negative charged surface: 240.704
• Volume: 456.75
• Hydrophobic surface: 633.468
• Hydrophilic surface: 150.348

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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