ANALYTICONDISCOVERY-ZINC04200820

MMsINC code: MMs00029570

• Type: Neutral
• Formula: C₁₉H₃₄N₄O₇S
• SMILES: S(=O)(=O)(CCC(NC(=O)C=1CC(O)C(O)C(NC(=O)C(NC)CC(C)C)C=1)C(=O)N)C
• InChI: InChI=1/C19H34N4O7S/c1-10(2)7-14(21-3)19(28)23-13-8-11(9-15(24)16(13)25)18(27)22-12(17(20)26)5-6-31(4,29)30/h8,10,12-16,21,24-25H,5-7,9H2,1-4H3,(H2,20,26)(H,22,27)(H,23,28)/t12-,13+,14-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=82.9372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.568 g/mol
• logS: -1.99463
• SlogP: -2.438
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721523
• Sterimol/B1: 2.96053
• Sterimol/B2: 4.11174
• Sterimol/B3: 4.51639
• Sterimol/B4: 9.15989
• Sterimol/L: 19.0035

Surface and Volume Properties

• Accessible surface: 774.122
• Positive charged surface: 519.718
• Negative charged surface: 254.404
• Volume: 423
• Hydrophobic surface: 408.873
• Hydrophilic surface: 365.249

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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