ANALYTICONDISCOVERY-ZINC04222102

MMsINC code: MMs00030552

• 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)=202.611 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: 0.0558333
• Sterimol/B1: 1.97729
• Sterimol/B2: 5.2455
• Sterimol/B3: 6.64385
• Sterimol/B4: 7.54472
• Sterimol/L: 24.6194

Surface and Volume Properties

• Accessible surface: 835.798
• Positive charged surface: 654.898
• Negative charged surface: 180.9
• Volume: 503.875
• Hydrophobic surface: 618.909
• Hydrophilic surface: 216.889

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