ANALYTICONDISCOVERY-ZINC03841620

MMsINC code: MMs00028350

• Type: Neutral
• Formula: C₂₈H₃₈N₄O₄S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)N1CCN(CC1)C(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H38N4O4S/c1-18(34)31-11-13-32(14-12-31)24(36)15-20-25-21(37-26(30-25)29-19-7-5-4-6-8-19)16-22-27(20,2)10-9-23(35)28(22,3)17-33/h4-8,20,22-23,33,35H,9-17H2,1-3H3,(H,29,30)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=236.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.702 g/mol
• logS: -4.14043
• SlogP: 3.38297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971101
• Sterimol/B1: 2.26201
• Sterimol/B2: 2.8042
• Sterimol/B3: 5.51367
• Sterimol/B4: 13.9702
• Sterimol/L: 17.0595

Surface and Volume Properties

• Accessible surface: 768.529
• Positive charged surface: 537.977
• Negative charged surface: 230.552
• Volume: 492.75
• Hydrophobic surface: 581.322
• Hydrophilic surface: 187.207

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0