NCID-ZINC05553664

MMsINC code: MMs02474903

• Type: Neutral
• Formula: C₃₃H₃₆N₂O₅S₂
• SMILES: S(SC(C)(C)C)C1N(C(C(C)=C)C(OC(c2ccccc2)c2ccccc2)=O)C(=O)C1NC(=O)COc1ccccc1
• InChI: InChI=1/C33H36N2O5S2/c1-22(2)28(32(38)40-29(23-15-9-6-10-16-23)24-17-11-7-12-18-24)35-30(37)27(31(35)41-42-33(3,4)5)34-26(36)21-39-25-19-13-8-14-20-25/h6-20,27-29,31H,1,21H2,2-5H3,(H,34,36)/t27-,28-,31+/m1/s1

Potential Energy
Epot(MMFF94)=153.473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.792 g/mol
• logS: -9.23844
• SlogP: 6.2714
• Reactive groups: 1

Topological Properties

• Globularity: 0.161862
• Sterimol/B1: 2.3664
• Sterimol/B2: 7.30107
• Sterimol/B3: 8.1441
• Sterimol/B4: 9.56711
• Sterimol/L: 20.7567

Surface and Volume Properties

• Accessible surface: 969.338
• Positive charged surface: 524.534
• Negative charged surface: 434.341
• Volume: 583.125
• Hydrophobic surface: 757.091
• Hydrophilic surface: 212.247

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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