ASINEX-ZINC01379355

MMsINC code: MMs00252005

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₂S
• SMILES: s1cccc1CNC(=O)C1N(CCC1)C(=O)NC1CCCCC1
• InChI: InChI=1/C17H25N3O2S/c21-16(18-12-14-8-5-11-23-14)15-9-4-10-20(15)17(22)19-13-6-2-1-3-7-13/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,18,21)(H,19,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=20.9827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.472 g/mol
• logS: -3.269
• SlogP: 3.1374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565916
• Sterimol/B1: 2.22424
• Sterimol/B2: 3.14881
• Sterimol/B3: 4.26945
• Sterimol/B4: 7.99294
• Sterimol/L: 18.7248

Surface and Volume Properties

• Accessible surface: 618.55
• Positive charged surface: 423.796
• Negative charged surface: 194.754
• Volume: 326.875
• Hydrophobic surface: 554.099
• Hydrophilic surface: 64.451

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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