PUBCHEM-ZINC04648319

MMsINC code: MMs03145532

• Type: Ionized
• Formula: C₁₆H₁₅N₂O₅S-
• SMILES: S1(=O)C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C
• InChI: InChI=1/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/p-1/t12-,15-,24+/m0/s1

Potential Energy
Epot(MMFF94)=75.3527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.371 g/mol
• logS: -2.94273
• SlogP: -1.33163
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578179
• Sterimol/B1: 3.10014
• Sterimol/B2: 3.28
• Sterimol/B3: 4.12944
• Sterimol/B4: 6.47251
• Sterimol/L: 15.7266

Surface and Volume Properties

• Accessible surface: 550.702
• Positive charged surface: 264.286
• Negative charged surface: 252.816
• Volume: 302.375
• Hydrophobic surface: 369.555
• Hydrophilic surface: 181.147

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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