ANALYTICONDISCOVERY-ZINC04221841

MMsINC code: MMs00030231

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₇S₂
• SMILES: s1cccc1CC(NC(=O)C1(O)CC(NC(=O)c2ccc(SC)cc2OC)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C23H29N3O7S2/c1-33-18-9-12(34-2)5-6-14(18)21(30)25-16-10-23(32,11-17(27)19(16)28)22(31)26-15(20(24)29)8-13-4-3-7-35-13/h3-7,9,15-17,19,27-28,32H,8,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/t15-,16-,17+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=143.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.631 g/mol
• logS: -4.63472
• SlogP: 0.03647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682817
• Sterimol/B1: 2.13446
• Sterimol/B2: 3.08875
• Sterimol/B3: 6.76665
• Sterimol/B4: 8.34021
• Sterimol/L: 20.4158

Surface and Volume Properties

• Accessible surface: 797.415
• Positive charged surface: 490.422
• Negative charged surface: 306.993
• Volume: 461
• Hydrophobic surface: 506.152
• Hydrophilic surface: 291.263

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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