IFLAB-ZINC04569047

MMsINC code: MMs02059596

• Type: Neutral
• Formula: C₁₈H₁₉ClN₂O₃S
• SMILES: Clc1cc(ccc1)C(=O)NCC1N(S(=O)(=O)c2ccccc2)CCC1
• InChI: InChI=1/C18H19ClN2O3S/c19-15-7-4-6-14(12-15)18(22)20-13-16-8-5-11-21(16)25(23,24)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,20,22)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=57.0908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.88 g/mol
• logS: -4.52558
• SlogP: 2.9231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626335
• Sterimol/B1: 2.39771
• Sterimol/B2: 2.66009
• Sterimol/B3: 4.97047
• Sterimol/B4: 9.03249
• Sterimol/L: 16.117

Surface and Volume Properties

• Accessible surface: 598.703
• Positive charged surface: 304.709
• Negative charged surface: 293.995
• Volume: 335.625
• Hydrophobic surface: 510.905
• Hydrophilic surface: 87.798

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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