AURORAFEINCHEMIE-ZINC04089541

MMsINC code: MMs00468423

• Type: Neutral
• Formula: C₁₇H₃₁N₃O₅S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C17H31N3O5S/c1-10(21)14(17(24)25)20-15(22)12-5-3-11(4-6-12)9-19-16(23)13(18)7-8-26-2/h10-14,21H,3-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)/t10-,11-,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=67.5147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.517 g/mol
• logS: -1.72993
• SlogP: -0.0604
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241912
• Sterimol/B1: 2.75533
• Sterimol/B2: 3.40313
• Sterimol/B3: 4.50964
• Sterimol/B4: 6.95208
• Sterimol/L: 19.6834

Surface and Volume Properties

• Accessible surface: 693.108
• Positive charged surface: 481.416
• Negative charged surface: 211.692
• Volume: 368.375
• Hydrophobic surface: 401.224
• Hydrophilic surface: 291.884

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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