IBS-ZINC01469790

MMsINC code: MMs01770063

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(CCN2CCCCC2)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C27H33N3O5S/c1-19-7-9-20(10-8-19)24-23(25(31)21-11-13-22(14-12-21)36(34,35)28(2)3)26(32)27(33)30(24)18-17-29-15-5-4-6-16-29/h7-14,23-24H,4-6,15-18H2,1-3H3/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=82.2912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.643 g/mol
• logS: -4.80046
• SlogP: 2.77822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716318
• Sterimol/B1: 2.00137
• Sterimol/B2: 3.78243
• Sterimol/B3: 5.52137
• Sterimol/B4: 10.6087
• Sterimol/L: 20.9745

Surface and Volume Properties

• Accessible surface: 814.816
• Positive charged surface: 529.453
• Negative charged surface: 285.363
• Volume: 483.625
• Hydrophobic surface: 661.648
• Hydrophilic surface: 153.168

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1