PUBCHEM-ZINC05161275

MMsINC code: MMs03216709

• Type: Neutral
• Formula: C₁₄H₁₅ClN₂O₇S
• SMILES: ClCC(=O)\C=C(/O)\NC1C2SCC(COC(=O)C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h2,10,13,16,20H,3-5H2,1H3,(H,22,23)/b9-2-/t10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=83.8327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.8 g/mol
• logS: -2.91917
• SlogP: -0.0312
• Reactive groups: 1

Topological Properties

• Globularity: 0.0292548
• Sterimol/B1: 2.35548
• Sterimol/B2: 3.10718
• Sterimol/B3: 3.29579
• Sterimol/B4: 6.75187
• Sterimol/L: 20.6854

Surface and Volume Properties

• Accessible surface: 610.837
• Positive charged surface: 314.675
• Negative charged surface: 270.863
• Volume: 310.75
• Hydrophobic surface: 256.694
• Hydrophilic surface: 354.143

Pharmacophoric Properties

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