AURORAFEINCHEMIE-ZINC06509661

MMsINC code: MMs00476977

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅S
• SMILES: SCC(NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)C(O)=O
• InChI: InChI=1/C14H18N2O5S/c1-7(11(17)15-10(6-22)14(20)21)16-12(18)8-4-2-3-5-9(8)13(16)19/h2-3,7-10,22H,4-6H2,1H3,(H,15,17)(H,20,21)/t7-,8+,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=46.3876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.373 g/mol
• logS: -1.60881
• SlogP: -0.1747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0980716
• Sterimol/B1: 2.03207
• Sterimol/B2: 3.52205
• Sterimol/B3: 5.61946
• Sterimol/B4: 6.13858
• Sterimol/L: 15.0675

Surface and Volume Properties

• Accessible surface: 540.442
• Positive charged surface: 328.81
• Negative charged surface: 211.632
• Volume: 283.75
• Hydrophobic surface: 281.897
• Hydrophilic surface: 258.545

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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