ANALYTICONDISCOVERY-ZINC04260562

MMsINC code: MMs00034625

• Type: Neutral
• Formula: C₂₇H₃₆N₄O₄S
• SMILES: s1c2c(nc1-c1cccnc1)C(CC(=O)N1CCC(CC1)C(=O)N)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H36N4O4S/c1-26-8-5-21(33)27(2,15-32)20(26)13-19-23(30-25(36-19)17-4-3-9-29-14-17)18(26)12-22(34)31-10-6-16(7-11-31)24(28)35/h3-4,9,14,16,18,20-21,32-33H,5-8,10-13,15H2,1-2H3,(H2,28,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=202.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.675 g/mol
• logS: -3.71053
• SlogP: 2.73457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0921022
• Sterimol/B1: 3.0237
• Sterimol/B2: 4.5219
• Sterimol/B3: 5.18453
• Sterimol/B4: 8.93019
• Sterimol/L: 16.7404

Surface and Volume Properties

• Accessible surface: 724.588
• Positive charged surface: 518.18
• Negative charged surface: 206.408
• Volume: 471.875
• Hydrophobic surface: 479.259
• Hydrophilic surface: 245.329

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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