IBS-ZINC02102377

MMsINC code: MMs01785344

• Type: Ionized
• Formula: C₁₁H₁₃N₂O₄S-
• SMILES: S(CCC(NC(=O)C1=CC(=O)NC=C1)C(=O)[O-])C
• InChI: InChI=1/C11H14N2O4S/c1-18-5-3-8(11(16)17)13-10(15)7-2-4-12-9(14)6-7/h2,4,6,8H,3,5H2,1H3,(H,12,14)(H,13,15)(H,16,17)/p-1/t8-/m0/s1

Potential Energy
Epot(MMFF94)=30.1406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.301 g/mol
• logS: -2.32244
• SlogP: -1.4559
• Reactive groups: 0

Topological Properties

• Globularity: 0.127327
• Sterimol/B1: 2.07718
• Sterimol/B2: 3.46793
• Sterimol/B3: 4.09557
• Sterimol/B4: 8.50144
• Sterimol/L: 12.931

Surface and Volume Properties

• Accessible surface: 486.58
• Positive charged surface: 238.429
• Negative charged surface: 248.151
• Volume: 237.5
• Hydrophobic surface: 251.362
• Hydrophilic surface: 235.218

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1