IBS-ZINC02434189

MMsINC code: MMs01862907

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄S₃
• SMILES: s1c2CC(CCc2c(C(=O)NC2CCS(=O)(=O)C2)c1NC(=O)c1sccc1)C(C)(C)C
• InChI: InChI=1/C22H28N2O4S3/c1-22(2,3)13-6-7-15-17(11-13)30-21(24-19(25)16-5-4-9-29-16)18(15)20(26)23-14-8-10-31(27,28)12-14/h4-5,9,13-14H,6-8,10-12H2,1-3H3,(H,23,26)(H,24,25)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=91.2429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.674 g/mol
• logS: -6.88415
• SlogP: 4.12974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0494746
• Sterimol/B1: 3.4517
• Sterimol/B2: 4.12036
• Sterimol/B3: 5.68705
• Sterimol/B4: 8.62027
• Sterimol/L: 17.4161

Surface and Volume Properties

• Accessible surface: 717.258
• Positive charged surface: 391.087
• Negative charged surface: 326.171
• Volume: 425.125
• Hydrophobic surface: 521.876
• Hydrophilic surface: 195.382

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1