AURORAFEINCHEMIE-ZINC03181420

MMsINC code: MMs00455681

• Type: Neutral
• Formula: C₁₈H₁₉ClN₂O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2)C)cc1
• InChI: InChI=1/C18H19ClN2O3S/c1-13-4-2-5-15(12-13)20-18(22)17-6-3-11-21(17)25(23,24)16-9-7-14(19)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=80.3873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.88 g/mol
• logS: -5.05546
• SlogP: 3.44022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0914361
• Sterimol/B1: 3.0438
• Sterimol/B2: 4.70603
• Sterimol/B3: 4.81938
• Sterimol/B4: 7.91802
• Sterimol/L: 14.9599

Surface and Volume Properties

• Accessible surface: 603.661
• Positive charged surface: 321.411
• Negative charged surface: 282.249
• Volume: 335.375
• Hydrophobic surface: 533.308
• Hydrophilic surface: 70.353

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