ASINEX-ZINC00885831

MMsINC code: MMs00207902

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₄S
• SMILES: s1cccc1CN(C(C(=O)NCC1OCCC1)c1oc(cc1)C)C(=O)c1[nH]c(cc1)-c1ccccc1
• InChI: InChI=1/C28H29N3O4S/c1-19-11-14-25(35-19)26(27(32)29-17-21-9-5-15-34-21)31(18-22-10-6-16-36-22)28(33)24-13-12-23(30-24)20-7-3-2-4-8-20/h2-4,6-8,10-14,16,21,26,30H,5,9,15,17-18H2,1H3,(H,29,32)/t21-,26+/m1/s1

Potential Energy
Epot(MMFF94)=161.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.623 g/mol
• logS: -6.69136
• SlogP: 5.68542
• Reactive groups: 0

Topological Properties

• Globularity: 0.128365
• Sterimol/B1: 2.33458
• Sterimol/B2: 3.67364
• Sterimol/B3: 4.42703
• Sterimol/B4: 10.3136
• Sterimol/L: 15.7472

Surface and Volume Properties

• Accessible surface: 728.232
• Positive charged surface: 443.249
• Negative charged surface: 284.983
• Volume: 473.375
• Hydrophobic surface: 662.479
• Hydrophilic surface: 65.753

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0