NCID-ZINC01737875

MMsINC code: MMs02358623

• Type: Ionized
• Formula: C₁₄H₁₅N₂O₅S₂-
• SMILES: S1SCC(NC(=O)C(NC(OCc2ccccc2)=O)C1)C(=O)[O-]
• InChI: InChI=1/C14H16N2O5S2/c17-12-10(7-22-23-8-11(15-12)13(18)19)16-14(20)21-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,17)(H,16,20)(H,18,19)/p-1/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=37.2769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.415 g/mol
• logS: -4.28121
• SlogP: 0.1775
• Reactive groups: 1

Topological Properties

• Globularity: 0.058165
• Sterimol/B1: 3.21474
• Sterimol/B2: 4.04415
• Sterimol/B3: 4.51025
• Sterimol/B4: 5.15809
• Sterimol/L: 16.8082

Surface and Volume Properties

• Accessible surface: 574.704
• Positive charged surface: 280.69
• Negative charged surface: 294.014
• Volume: 300
• Hydrophobic surface: 302.804
• Hydrophilic surface: 271.9

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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: 1