AURORAFEINCHEMIE-ZINC04090445

MMsINC code: MMs00468557

• Type: Neutral
• Formula: C₁₇H₂₉N₃O₆S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CC(O)=O)C(O)=O)C
• InChI: InChI=1/C17H29N3O6S/c1-27-7-6-12(18)16(24)19-9-10-2-4-11(5-3-10)15(23)20-13(17(25)26)8-14(21)22/h10-13H,2-9,18H2,1H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t10-,11-,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=44.3509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.5 g/mol
• logS: -1.48302
• SlogP: 0.0335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572516
• Sterimol/B1: 2.51981
• Sterimol/B2: 3.69974
• Sterimol/B3: 4.47767
• Sterimol/B4: 7.70839
• Sterimol/L: 20.2864

Surface and Volume Properties

• Accessible surface: 702.495
• Positive charged surface: 477.589
• Negative charged surface: 224.906
• Volume: 370.25
• Hydrophobic surface: 376.723
• Hydrophilic surface: 325.772

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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