ASINEX-ZINC04875714

MMsINC code: MMs00392341

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₃S
• SMILES: s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1)C(C)C
• InChI: InChI=1/C23H29N3O3S/c1-16(2)17-9-11-19(12-10-17)26(15-21(27)25-18-6-3-4-7-18)22(28)14-24-23(29)20-8-5-13-30-20/h5,8-13,16,18H,3-4,6-7,14-15H2,1-2H3,(H,24,29)(H,25,27)

Potential Energy
Epot(MMFF94)=99.6794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.569 g/mol
• logS: -5.86097
• SlogP: 3.6933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729236
• Sterimol/B1: 2.91
• Sterimol/B2: 4.94246
• Sterimol/B3: 5.89906
• Sterimol/B4: 10.6686
• Sterimol/L: 18.0946

Surface and Volume Properties

• Accessible surface: 747.231
• Positive charged surface: 459.707
• Negative charged surface: 287.524
• Volume: 418.25
• Hydrophobic surface: 599.143
• Hydrophilic surface: 148.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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