AURORAFEINCHEMIE-ZINC04089700

MMsINC code: MMs00468446

• Type: Neutral
• Formula: C₁₇H₃₀N₄O₅S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(=O)N)C(O)=O)C
• InChI: InChI=1/C17H30N4O5S/c1-27-7-6-12(18)16(24)20-9-10-2-4-11(5-3-10)15(23)21-13(17(25)26)8-14(19)22/h10-13H,2-9,18H2,1H3,(H2,19,22)(H,20,24)(H,21,23)(H,25,26)/t10-,11-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=51.6121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.516 g/mol
• logS: -1.76574
• SlogP: -0.5658
• Reactive groups: 0

Topological Properties

• Globularity: 0.042194
• Sterimol/B1: 2.62344
• Sterimol/B2: 3.08401
• Sterimol/B3: 5.21151
• Sterimol/B4: 8.02239
• Sterimol/L: 20.6208

Surface and Volume Properties

• Accessible surface: 706.814
• Positive charged surface: 483.365
• Negative charged surface: 223.449
• Volume: 374.625
• Hydrophobic surface: 371.417
• Hydrophilic surface: 335.397

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0