ASINEX-ZINC00784074

MMsINC code: MMs00162835

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCc1cccnc1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C21H21N3O3S/c25-21(23-15-16-5-3-11-22-14-16)20-8-4-12-24(20)28(26,27)19-10-9-17-6-1-2-7-18(17)13-19/h1-3,5-7,9-11,13-14,20H,4,8,12,15H2,(H,23,25)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=77.1722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.483 g/mol
• logS: -4.41103
• SlogP: 2.9707
• Reactive groups: 0

Topological Properties

• Globularity: 0.067568
• Sterimol/B1: 3.06766
• Sterimol/B2: 3.0808
• Sterimol/B3: 4.99136
• Sterimol/B4: 8.98372
• Sterimol/L: 17.5826

Surface and Volume Properties

• Accessible surface: 638.445
• Positive charged surface: 394.58
• Negative charged surface: 233.1
• Volume: 364.625
• Hydrophobic surface: 544.431
• Hydrophilic surface: 94.014

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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