ANALYTICONDISCOVERY-ZINC03841621

MMsINC code: MMs00028351

• Type: Neutral
• Formula: C₂₈H₄₀N₄O₄S
• SMILES: s1c2c(nc1Nc1ccccc1)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H40N4O4S/c1-27-9-8-23(34)28(2,18-33)22(27)17-21-25(31-26(37-21)30-19-6-4-3-5-7-19)20(27)16-24(35)29-10-11-32-12-14-36-15-13-32/h3-7,20,22-23,33-34H,8-18H2,1-2H3,(H,29,35)(H,30,31)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=236.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.718 g/mol
• logS: -4.21301
• SlogP: 3.14067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0496846
• Sterimol/B1: 2.26126
• Sterimol/B2: 4.56903
• Sterimol/B3: 5.06095
• Sterimol/B4: 11.3593
• Sterimol/L: 19.2903

Surface and Volume Properties

• Accessible surface: 809.083
• Positive charged surface: 606.475
• Negative charged surface: 202.608
• Volume: 500.75
• Hydrophobic surface: 623.242
• Hydrophilic surface: 185.841

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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