ANALYTICONDISCOVERY-ZINC04222101

MMsINC code: MMs00030550

• Type: Neutral
• Formula: C₂₇H₃₈N₆O₄S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCN3CCOCC3)C)C(c2nc1NC(=O)c1nccnc1)C)C
• InChI: InChI=1/C27H38N6O4S/c1-16(24(35)30-8-9-33-10-12-37-13-11-33)18-4-5-27(3)14-20-22(17(2)21(27)23(18)34)31-26(38-20)32-25(36)19-15-28-6-7-29-19/h6-7,15-18,21,23,34H,4-5,8-14H2,1-3H3,(H,30,35)(H,31,32,36)/t16-,17-,18-,21+,23-,27-/m0/s1

Potential Energy
Epot(MMFF94)=173.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.705 g/mol
• logS: -3.04252
• SlogP: 2.32287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0207525
• Sterimol/B1: 2.16187
• Sterimol/B2: 2.75388
• Sterimol/B3: 4.49423
• Sterimol/B4: 6.68253
• Sterimol/L: 28.2053

Surface and Volume Properties

• Accessible surface: 847.317
• Positive charged surface: 661.577
• Negative charged surface: 185.741
• Volume: 506
• Hydrophobic surface: 625.905
• Hydrophilic surface: 221.412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0