PUBCHEM-ZINC01216465

MMsINC code: MMs02789335

• Type: Neutral
• Formula: C₁₈H₁₆Cl₂N₂O₂S
• SMILES: Clc1cc(Cl)ccc1C1Nc2c(cc(S(=O)(=O)N)cc2)C2C1CC=C2
• InChI: InChI=1/C18H16Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H2,21,23,24)/t12-,13+,18+/m1/s1

Potential Energy
Epot(MMFF94)=51.3338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.31 g/mol
• logS: -5.31577
• SlogP: 4.5628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890722
• Sterimol/B1: 2.29799
• Sterimol/B2: 3.07597
• Sterimol/B3: 4.42359
• Sterimol/B4: 7.26295
• Sterimol/L: 16.3287

Surface and Volume Properties

• Accessible surface: 568.158
• Positive charged surface: 266.721
• Negative charged surface: 301.437
• Volume: 328.125
• Hydrophobic surface: 393.237
• Hydrophilic surface: 174.921

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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