ANALYTICONDISCOVERY-ZINC04221705

MMsINC code: MMs00030068

• Type: Neutral
• Formula: C₂₃H₂₉N₅O₇S
• SMILES: S(CC(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)CC(O)=O
• InChI: InChI=1/C23H29N5O7S/c24-22(34)17(7-13-9-25-16-4-2-1-3-15(13)16)27-23(35)18-8-14(26-19(30)10-29)5-6-28(18)20(31)11-36-12-21(32)33/h1-4,9,14,17-18,25,29H,5-8,10-12H2,(H2,24,34)(H,26,30)(H,27,35)(H,32,33)/t14-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=162.611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.579 g/mol
• logS: -3.73765
• SlogP: -1.03363
• Reactive groups: 0

Topological Properties

• Globularity: 0.097376
• Sterimol/B1: 2.36812
• Sterimol/B2: 4.59071
• Sterimol/B3: 5.6321
• Sterimol/B4: 11.1918
• Sterimol/L: 18.9537

Surface and Volume Properties

• Accessible surface: 793.695
• Positive charged surface: 525.869
• Negative charged surface: 264.171
• Volume: 458.375
• Hydrophobic surface: 428.601
• Hydrophilic surface: 365.094

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 3
• Oprea's lead like rule: 0