NCID-ZINC05119224

MMsINC code: MMs02442742

• Type: Neutral
• Formula: C₃₇H₄₁N₃O₄S
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NCC(OC(C)(C)C)=O
• InChI: InChI=1/C37H41N3O4S/c1-36(2,3)44-33(41)25-39-35(43)32(24-27-16-8-4-9-17-27)40-34(42)31(38)26-45-37(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31-32H,24-26,38H2,1-3H3,(H,39,43)(H,40,42)/t31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=246.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.818 g/mol
• logS: -9.14179
• SlogP: 5.53587
• Reactive groups: 1

Topological Properties

• Globularity: 0.0921412
• Sterimol/B1: 3.98022
• Sterimol/B2: 5.787
• Sterimol/B3: 7.03737
• Sterimol/B4: 9.65733
• Sterimol/L: 23.0501

Surface and Volume Properties

• Accessible surface: 975.205
• Positive charged surface: 603.057
• Negative charged surface: 372.148
• Volume: 614.875
• Hydrophobic surface: 798.169
• Hydrophilic surface: 177.036

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0