AURORAFEINCHEMIE-ZINC04089584

MMsINC code: MMs00468426

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₆S
• SMILES: S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)NC(CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C18H31N3O6S/c1-28-9-8-13(19)17(25)20-10-11-2-4-12(5-3-11)16(24)21-14(18(26)27)6-7-15(22)23/h11-14H,2-10,19H2,1H3,(H,20,25)(H,21,24)(H,22,23)(H,26,27)/t11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=46.6989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.527 g/mol
• logS: -1.68479
• SlogP: 0.4236
• Reactive groups: 0

Topological Properties

• Globularity: 0.0315264
• Sterimol/B1: 2.92189
• Sterimol/B2: 2.95842
• Sterimol/B3: 3.71047
• Sterimol/B4: 9.89273
• Sterimol/L: 19.464

Surface and Volume Properties

• Accessible surface: 735.932
• Positive charged surface: 494.246
• Negative charged surface: 241.686
• Volume: 390.125
• Hydrophobic surface: 390.933
• Hydrophilic surface: 344.999

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