NCID-ZINC05119222

MMsINC code: MMs02442741

• 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)=238.373 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: 0.0771984
• Sterimol/B1: 4.89947
• Sterimol/B2: 5.54738
• Sterimol/B3: 6.25555
• Sterimol/B4: 6.48063
• Sterimol/L: 23.8208

Surface and Volume Properties

• Accessible surface: 908.76
• Positive charged surface: 565.394
• Negative charged surface: 343.367
• Volume: 613.875
• Hydrophobic surface: 706.805
• Hydrophilic surface: 201.955

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