AURORAFEINCHEMIE-ZINC04086452

MMsINC code: MMs00468246

• Type: Neutral
• Formula: C₁₉H₃₁N₃O₅S
• SMILES: S1(=O)(=O)C2N(C(C(=O)NC(C(CC)C)C(=O)NC3CCCC3)C1(C)C)C(=O)C2
• InChI: InChI=1/C19H31N3O5S/c1-5-11(2)15(17(24)20-12-8-6-7-9-12)21-18(25)16-19(3,4)28(26,27)14-10-13(23)22(14)16/h11-12,14-16H,5-10H2,1-4H3,(H,20,24)(H,21,25)/t11-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=131.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.539 g/mol
• logS: -3.03007
• SlogP: 0.7101
• Reactive groups: 0

Topological Properties

• Globularity: 0.113661
• Sterimol/B1: 2.0587
• Sterimol/B2: 2.55313
• Sterimol/B3: 5.83159
• Sterimol/B4: 8.89259
• Sterimol/L: 16.4834

Surface and Volume Properties

• Accessible surface: 641.728
• Positive charged surface: 361.316
• Negative charged surface: 228.109
• Volume: 383.75
• Hydrophobic surface: 426.235
• Hydrophilic surface: 215.493

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1