ASINEX-ZINC00864255

MMsINC code: MMs00198692

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C2CC=CCC2C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
• InChI: InChI=1/C28H29N3O4S/c29-36(34,35)24-17-15-23(16-18-24)30-27(32)25-13-7-8-14-26(25)28(33)31(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-12,15-18,25-26H,13-14,19-20H2,(H,30,32)(H2,29,34,35)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=116.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.623 g/mol
• logS: -5.34742
• SlogP: 4.6167
• Reactive groups: 0

Topological Properties

• Globularity: 0.334175
• Sterimol/B1: 2.30285
• Sterimol/B2: 5.42343
• Sterimol/B3: 6.6226
• Sterimol/B4: 10.611
• Sterimol/L: 17.4175

Surface and Volume Properties

• Accessible surface: 767.2
• Positive charged surface: 436.765
• Negative charged surface: 330.436
• Volume: 470.125
• Hydrophobic surface: 571.594
• Hydrophilic surface: 195.606

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: 0