AURORAFEINCHEMIE-ZINC06509660

MMsINC code: MMs00476975

• 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)=44.4173 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: 0.105687
• Sterimol/B1: 2.16254
• Sterimol/B2: 4.04255
• Sterimol/B3: 5.05556
• Sterimol/B4: 5.81771
• Sterimol/L: 14.9143

Surface and Volume Properties

• Accessible surface: 538.711
• Positive charged surface: 326.738
• Negative charged surface: 211.973
• Volume: 286.75
• Hydrophobic surface: 278.975
• Hydrophilic surface: 259.736

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