ANALYTICONDISCOVERY-ZINC03840992

MMsINC code: MMs00027817

• Type: Neutral
• Formula: C₂₆H₃₆N₄O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCCC3)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C26H36N4O3S/c1-15(24(33)30-12-5-6-13-30)17-9-10-26(3)14-19-21(16(2)20(26)22(17)31)27-25(34-19)28-23(32)18-8-7-11-29(18)4/h7-8,11,15-17,20,22,31H,5-6,9-10,12-14H2,1-4H3,(H,27,28,32)/t15-,16-,17-,20+,22-,26-/m0/s1

Potential Energy
Epot(MMFF94)=110.42 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.665 g/mol
• logS: -4.15305
• SlogP: 4.40457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0283166
• Sterimol/B1: 2.07441
• Sterimol/B2: 2.86366
• Sterimol/B3: 4.45008
• Sterimol/B4: 6.98561
• Sterimol/L: 23.9696

Surface and Volume Properties

• Accessible surface: 757.676
• Positive charged surface: 532.697
• Negative charged surface: 224.978
• Volume: 464.25
• Hydrophobic surface: 577.266
• Hydrophilic surface: 180.41

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0