ASINEX-ZINC01224220

MMsINC code: MMs00232743

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₂S
• SMILES: S=C(N(Cc1cc2c(nc1O)cc(cc2)C)CC1OCCC1)NC(C)c1ccccc1
• InChI: InChI=1/C25H29N3O2S/c1-17-10-11-20-14-21(24(29)27-23(20)13-17)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=98.2082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.592 g/mol
• logS: -6.52172
• SlogP: 5.22742
• Reactive groups: 0

Topological Properties

• Globularity: 0.114937
• Sterimol/B1: 2.77908
• Sterimol/B2: 3.96943
• Sterimol/B3: 6.13484
• Sterimol/B4: 7.51975
• Sterimol/L: 18.352

Surface and Volume Properties

• Accessible surface: 718.045
• Positive charged surface: 456.106
• Negative charged surface: 256.498
• Volume: 429.5
• Hydrophobic surface: 572.643
• Hydrophilic surface: 145.402

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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