ANALYTICONDISCOVERY-ZINC04200878

MMsINC code: MMs00029619

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₅S
• SMILES: S(CC(=O)N1CC(NC(=O)Nc2ccc(OC)cc2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C27H32N6O5S/c1-38-19-9-7-17(8-10-19)30-27(37)31-18-12-23(33(14-18)24(34)15-39-2)26(36)32-22(25(28)35)11-16-13-29-21-6-4-3-5-20(16)21/h3-10,13,18,22-23,29H,11-12,14-15H2,1-2H3,(H2,28,35)(H,32,36)(H2,30,31,37)/t18-,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=127.693 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: 0.0589796
• Sterimol/B1: 4.18622
• Sterimol/B2: 4.83585
• Sterimol/B3: 5.1248
• Sterimol/B4: 11.9008
• Sterimol/L: 21.6244

Surface and Volume Properties

• Accessible surface: 884.042
• Positive charged surface: 574.443
• Negative charged surface: 304.642
• Volume: 509.875
• Hydrophobic surface: 606.585
• Hydrophilic surface: 277.457

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