ANALYTICONDISCOVERY-ZINC04222512

MMsINC code: MMs00030965

• Type: Neutral
• Formula: C₂₆H₃₇N₃O₄S
• SMILES: s1c2c(nc1NCc1ccccc1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H37N3O4S/c1-25-10-9-21(31)26(2,16-30)20(25)14-19-23(18(25)13-22(32)27-11-12-33-3)29-24(34-19)28-15-17-7-5-4-6-8-17/h4-8,18,20-21,30-31H,9-16H2,1-3H3,(H,27,32)(H,28,29)/t18-,20+,21-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=193.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.665 g/mol
• logS: -4.11032
• SlogP: 3.58977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679109
• Sterimol/B1: 2.48544
• Sterimol/B2: 4.91465
• Sterimol/B3: 5.7303
• Sterimol/B4: 9.15793
• Sterimol/L: 19.1316

Surface and Volume Properties

• Accessible surface: 780.907
• Positive charged surface: 572.679
• Negative charged surface: 208.229
• Volume: 466.25
• Hydrophobic surface: 603.994
• Hydrophilic surface: 176.913

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: 0
• Oprea's lead like rule: 1