PUBCHEM-ZINC05161279

MMsINC code: MMs03216723

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=84.139 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: 0.065873
• Sterimol/B1: 2.33881
• Sterimol/B2: 3.6512
• Sterimol/B3: 3.94897
• Sterimol/B4: 7.55913
• Sterimol/L: 19.0983

Surface and Volume Properties

• Accessible surface: 606.559
• Positive charged surface: 309.685
• Negative charged surface: 262.452
• Volume: 311.125
• Hydrophobic surface: 266.058
• Hydrophilic surface: 340.501

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