ANALYTICONDISCOVERY-ZINC04260520

MMsINC code: MMs00034595

• Type: Neutral
• Formula: C₂₄H₃₃N₃O₄S₃
• SMILES: s1cccc1CNC(=O)CC1c2nc(sc2CC2C(CO)(C)C(O)CCC12C)NC(=O)CSC
• InChI: InChI=1/C24H33N3O4S3/c1-23-7-6-18(29)24(2,13-28)17(23)10-16-21(27-22(34-16)26-20(31)12-32-3)15(23)9-19(30)25-11-14-5-4-8-33-14/h4-5,8,15,17-18,28-29H,6-7,9-13H2,1-3H3,(H,25,30)(H,26,27,31)/t15-,17+,18-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=197.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.743 g/mol
• logS: -5.17186
• SlogP: 3.89447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641744
• Sterimol/B1: 2.55941
• Sterimol/B2: 4.78456
• Sterimol/B3: 8.63834
• Sterimol/B4: 8.77677
• Sterimol/L: 17.3667

Surface and Volume Properties

• Accessible surface: 784.9
• Positive charged surface: 485.434
• Negative charged surface: 299.465
• Volume: 468.125
• Hydrophobic surface: 543.214
• Hydrophilic surface: 241.686

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1