ANALYTICONDISCOVERY-ZINC04201098

MMsINC code: MMs00029758

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₅S
• SMILES: S(CC(=O)N1CCC(NC(=O)Nc2cc(OC)ccc2)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C27H32N6O5S/c1-38-18-7-5-6-17(13-18)30-27(37)32-21-10-11-33(23(34)15-39-2)24(21)26(36)31-22(25(28)35)12-16-14-29-20-9-4-3-8-19(16)20/h3-9,13-14,21-22,24,29H,10-12,15H2,1-2H3,(H2,28,35)(H,31,36)(H2,30,32,37)/t21-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=124.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.656 g/mol
• logS: -5.45804
• SlogP: 1.84327
• Reactive groups: 0

Topological Properties

• Globularity: 0.121441
• Sterimol/B1: 3.21791
• Sterimol/B2: 3.49313
• Sterimol/B3: 6.6266
• Sterimol/B4: 8.86891
• Sterimol/L: 21.7071

Surface and Volume Properties

• Accessible surface: 830.474
• Positive charged surface: 537.001
• Negative charged surface: 289.107
• Volume: 509.125
• Hydrophobic surface: 598.766
• Hydrophilic surface: 231.708

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0