ANALYTICONDISCOVERY-ZINC05433785

MMsINC code: MMs00037615

• Type: Neutral
• Formula: C₂₃H₂₇N₅O₅S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)Nc1cc(OC)ccc1
• InChI: InChI=1/C23H27N5O5S/c1-33-16-6-2-5-15(13-16)25-23(32)27-10-11-28(22(31)19-8-4-12-34-19)18(14-27)21(30)26-17-7-3-9-24-20(17)29/h2,4-6,8,12-13,17-18H,3,7,9-11,14H2,1H3,(H,24,29)(H,25,32)(H,26,30)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=177.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.565 g/mol
• logS: -4.06009
• SlogP: 1.51
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441874
• Sterimol/B1: 2.18293
• Sterimol/B2: 5.28069
• Sterimol/B3: 5.48084
• Sterimol/B4: 9.20972
• Sterimol/L: 19.8779

Surface and Volume Properties

• Accessible surface: 757.285
• Positive charged surface: 503.799
• Negative charged surface: 253.486
• Volume: 432.75
• Hydrophobic surface: 610.722
• Hydrophilic surface: 146.563

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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