IBS-ZINC02155167

MMsINC code: MMs01796628

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₅S
• SMILES: S(CCC(NC(=O)Nc1cc(ccc1)C(O)=O)C(O)=O)C
• InChI: InChI=1/C13H16N2O5S/c1-21-6-5-10(12(18)19)15-13(20)14-9-4-2-3-8(7-9)11(16)17/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=36.0002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.346 g/mol
• logS: -2.58708
• SlogP: 1.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.135063
• Sterimol/B1: 1.969
• Sterimol/B2: 3.75273
• Sterimol/B3: 4.75353
• Sterimol/B4: 8.58151
• Sterimol/L: 14.9872

Surface and Volume Properties

• Accessible surface: 564.848
• Positive charged surface: 325.519
• Negative charged surface: 239.329
• Volume: 273.125
• Hydrophobic surface: 287.543
• Hydrophilic surface: 277.305

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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