ANALYTICONDISCOVERY-ZINC03840989

MMsINC code: MMs00027814

• Type: Neutral
• Formula: C₂₆H₃₆N₄O₃S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCSCC3)C)C(c2nc1NC(=O)c1n(ccc1)C)C)C
• InChI: InChI=1/C26H36N4O3S2/c1-15(24(33)30-10-12-34-13-11-30)17-7-8-26(3)14-19-21(16(2)20(26)22(17)31)27-25(35-19)28-23(32)18-6-5-9-29(18)4/h5-6,9,15-17,20,22,31H,7-8,10-14H2,1-4H3,(H,27,28,32)/t15-,16-,17+,20+,22-,26+/m0/s1

Potential Energy
Epot(MMFF94)=153.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.731 g/mol
• logS: -4.74139
• SlogP: 4.35757
• Reactive groups: 0

Topological Properties

• Globularity: 0.065723
• Sterimol/B1: 2.12445
• Sterimol/B2: 4.8791
• Sterimol/B3: 5.89418
• Sterimol/B4: 6.7617
• Sterimol/L: 22.7723

Surface and Volume Properties

• Accessible surface: 768.96
• Positive charged surface: 521.663
• Negative charged surface: 247.296
• Volume: 482.875
• Hydrophobic surface: 553.175
• Hydrophilic surface: 215.785

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: 1
• Oprea's lead like rule: 0