ASINEX-ZINC04128357

MMsINC code: MMs00306607

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₃S
• SMILES: S=C(Nc1cc(ccc1)C)N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO
• InChI: InChI=1/C22H25N3O3S/c1-15-5-3-6-18(11-15)23-22(29)25(9-4-10-26)14-17-12-16-13-19(28-2)7-8-20(16)24-21(17)27/h3,5-8,11-13,26H,4,9-10,14H2,1-2H3,(H,23,29)(H,24,27)

Potential Energy
Epot(MMFF94)=121.372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.526 g/mol
• logS: -5.93355
• SlogP: 3.42052
• Reactive groups: 0

Topological Properties

• Globularity: 0.114866
• Sterimol/B1: 2.12473
• Sterimol/B2: 4.07678
• Sterimol/B3: 5.14304
• Sterimol/B4: 10.7125
• Sterimol/L: 16.9325

Surface and Volume Properties

• Accessible surface: 680.105
• Positive charged surface: 454.155
• Negative charged surface: 225.951
• Volume: 391
• Hydrophobic surface: 520.27
• Hydrophilic surface: 159.835

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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