NCID-ZINC05496372

MMsINC code: MMs02467785

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₆S
• SMILES: S(CCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C)Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C28H38N6O6S/c1-17(32-27(39)21(29)14-19-8-10-20(35)11-9-19)26(38)31-16-24(36)33-23(15-18-6-4-3-5-7-18)28(40)34-22(25(30)37)12-13-41-2/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=156.124 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.714 g/mol
• logS: -5.06839
• SlogP: -0.66646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379548
• Sterimol/B1: 4.06414
• Sterimol/B2: 4.10624
• Sterimol/B3: 5.06491
• Sterimol/B4: 8.9399
• Sterimol/L: 26.7638

Surface and Volume Properties

• Accessible surface: 947.196
• Positive charged surface: 589.748
• Negative charged surface: 357.448
• Volume: 550.25
• Hydrophobic surface: 568.044
• Hydrophilic surface: 379.152

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0