NCID-ZINC05440528

MMsINC code: MMs02463287

• Type: Neutral
• Formula: C₃₁H₄₁N₅O₆S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N
• InChI: InChI=1/C31H41N5O6S/c1-21(2)16-24(28(38)33-17-27(32)37)34-29(39)26-14-9-15-36(26)30(40)25(20-43-19-23-12-7-4-8-13-23)35-31(41)42-18-22-10-5-3-6-11-22/h3-8,10-13,21,24-26H,9,14-20H2,1-2H3,(H2,32,37)(H,33,38)(H,34,39)(H,35,41)/t24-,25-,26-/m1/s1

Potential Energy
Epot(MMFF94)=151.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.764 g/mol
• logS: -7.16969
• SlogP: 2.871
• Reactive groups: 0

Topological Properties

• Globularity: 0.110274
• Sterimol/B1: 3.2733
• Sterimol/B2: 6.53202
• Sterimol/B3: 7.5436
• Sterimol/B4: 9.32773
• Sterimol/L: 22.2591

Surface and Volume Properties

• Accessible surface: 1003.05
• Positive charged surface: 667.192
• Negative charged surface: 335.858
• Volume: 583.5
• Hydrophobic surface: 717.464
• Hydrophilic surface: 285.586

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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