CHEMDIV-ZINC03625084

MMsINC code: MMs00911725

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₅S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(C(=O)Nc2ccccc2C(O)=O)c(N2CCCCC2)cc1
• InChI: InChI=1/C23H29N3O5S/c1-3-26(4-2)32(30,31)17-12-13-21(25-14-8-5-9-15-25)19(16-17)22(27)24-20-11-7-6-10-18(20)23(28)29/h6-7,10-13,16H,3-5,8-9,14-15H2,1-2H3,(H,24,27)(H,28,29)

Potential Energy
Epot(MMFF94)=132.832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.567 g/mol
• logS: -4.57381
• SlogP: 3.6579
• Reactive groups: 0

Topological Properties

• Globularity: 0.126041
• Sterimol/B1: 2.16093
• Sterimol/B2: 5.79482
• Sterimol/B3: 6.06953
• Sterimol/B4: 8.27805
• Sterimol/L: 15.7349

Surface and Volume Properties

• Accessible surface: 712.075
• Positive charged surface: 472.549
• Negative charged surface: 239.526
• Volume: 423.875
• Hydrophobic surface: 517.53
• Hydrophilic surface: 194.545

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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