PUBCHEM-ZINC01425340

MMsINC code: MMs02804750

• Type: Neutral
• Formula: C₁₉H₁₈Cl₂N₂O₅S
• SMILES: Clc1cc(ccc1Cl)C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1C(OC)=O
• InChI: InChI=1/C19H18Cl2N2O5S/c1-28-19(25)16-6-4-10-23(16)29(26,27)17-7-3-2-5-15(17)22-18(24)12-8-9-13(20)14(21)11-12/h2-3,5,7-9,11,16H,4,6,10H2,1H3,(H,22,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=96.7675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.334 g/mol
• logS: -5.69756
• SlogP: 3.5718
• Reactive groups: 0

Topological Properties

• Globularity: 0.131064
• Sterimol/B1: 3.20142
• Sterimol/B2: 4.02797
• Sterimol/B3: 4.89623
• Sterimol/B4: 8.91994
• Sterimol/L: 16.6191

Surface and Volume Properties

• Accessible surface: 635.241
• Positive charged surface: 320.555
• Negative charged surface: 314.686
• Volume: 374.125
• Hydrophobic surface: 546.012
• Hydrophilic surface: 89.229

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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