PUBCHEM-ZINC05497423

MMsINC code: MMs03286881

• Type: Neutral
• Formula: C₁₆H₁₆N₂O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(O)c2ccccc2)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C16H16N2O5S/c1-8-7-24-15-10(14(21)18(15)11(8)16(22)23)17-13(20)12(19)9-5-3-2-4-6-9/h2-6,10,12,15,19H,7H2,1H3,(H,17,20)(H,22,23)/t10-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=114.456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.379 g/mol
• logS: -3.1495
• SlogP: 0.574
• Reactive groups: 0

Topological Properties

• Globularity: 0.171147
• Sterimol/B1: 3.36027
• Sterimol/B2: 4.28003
• Sterimol/B3: 5.31821
• Sterimol/B4: 5.6204
• Sterimol/L: 13.1232

Surface and Volume Properties

• Accessible surface: 555.34
• Positive charged surface: 286.559
• Negative charged surface: 233.63
• Volume: 301.625
• Hydrophobic surface: 323.268
• Hydrophilic surface: 232.072

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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