ASINEX-ZINC04783567

MMsINC code: MMs00370596

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₂S
• SMILES: S(C)c1cc(NC(=O)CCCCCC2NC(=O)NC2C)ccc1
• InChI: InChI=1/C17H25N3O2S/c1-12-15(20-17(22)18-12)9-4-3-5-10-16(21)19-13-7-6-8-14(11-13)23-2/h6-8,11-12,15H,3-5,9-10H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,15+/m1/s1

Potential Energy
Epot(MMFF94)=48.2718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.472 g/mol
• logS: -4.10066
• SlogP: 3.3674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0182558
• Sterimol/B1: 2.11885
• Sterimol/B2: 3.12869
• Sterimol/B3: 3.28995
• Sterimol/B4: 5.97912
• Sterimol/L: 21.604

Surface and Volume Properties

• Accessible surface: 633.634
• Positive charged surface: 418.09
• Negative charged surface: 215.544
• Volume: 329
• Hydrophobic surface: 419.365
• Hydrophilic surface: 214.269

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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: 0
• Oprea's lead like rule: 1