SIAL-ZINC05273934

MMsINC code: MMs03927374

• Type: Neutral
• Formula: C₃₀H₄₄N₈O₁₀S₂
• SMILES: S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C1)Cc1ccc(O)cc1)C(CC)C)CCC(=O)N)CC(=O)N)C(O)=O
• InChI: InChI=1/C30H44N8O10S2/c1-3-14(2)24-29(46)34-18(8-9-22(32)40)26(43)36-20(11-23(33)41)27(44)37-21(30(47)48)13-50-49-12-17(31)25(42)35-19(28(45)38-24)10-15-4-6-16(39)7-5-15/h4-7,14,17-21,24,39H,3,8-13,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,46)(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,47,48)/t14-,17-,18+,19+,20+,21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=414.66 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 740.86 g/mol
• logS: -5.62123
• SlogP: -2.64743
• Reactive groups: 1

Topological Properties

• Globularity: 0.144801
• Sterimol/B1: 2.13394
• Sterimol/B2: 3.37421
• Sterimol/B3: 7.4463
• Sterimol/B4: 14.1741
• Sterimol/L: 19.521

Surface and Volume Properties

• Accessible surface: 974.326
• Positive charged surface: 624.623
• Negative charged surface: 349.703
• Volume: 638.25
• Hydrophobic surface: 412.982
• Hydrophilic surface: 561.344

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0