IFLAB-ZINC04569422

MMsINC code: MMs02059775

• Type: Neutral
• Formula: C₁₉H₂₁ClN₂O₄S
• SMILES: Clc1cc(ccc1)C(=O)NCC1N(S(=O)(=O)c2ccc(OC)cc2)CCC1
• InChI: InChI=1/C19H21ClN2O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-11-3-6-16(22)13-21-19(23)14-4-2-5-15(20)12-14/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=69.8636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.906 g/mol
• logS: -4.57596
• SlogP: 2.9317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658127
• Sterimol/B1: 2.45374
• Sterimol/B2: 2.51485
• Sterimol/B3: 5.56883
• Sterimol/B4: 9.28119
• Sterimol/L: 17.4322

Surface and Volume Properties

• Accessible surface: 636.133
• Positive charged surface: 360.919
• Negative charged surface: 275.214
• Volume: 362
• Hydrophobic surface: 537.831
• Hydrophilic surface: 98.302

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