ENAMINE-ZINC03314828

MMsINC code: MMs01366237

• Type: Neutral
• Formula: C₂₇H₂₉ClN₂O₄S
• SMILES: Clc1ccccc1CN(S(=O)(=O)c1ccc(OCC)cc1)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C27H29ClN2O4S/c1-2-34-22-14-16-23(17-15-22)35(32,33)30(18-21-9-4-6-12-25(21)28)19-27(31)29-26-13-7-10-20-8-3-5-11-24(20)26/h3-6,8-9,11-12,14-17,26H,2,7,10,13,18-19H2,1H3,(H,29,31)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=101.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.058 g/mol
• logS: -7.01955
• SlogP: 5.48527
• Reactive groups: 0

Topological Properties

• Globularity: 0.111158
• Sterimol/B1: 2.93522
• Sterimol/B2: 4.55753
• Sterimol/B3: 5.29179
• Sterimol/B4: 8.69776
• Sterimol/L: 18.0418

Surface and Volume Properties

• Accessible surface: 713.375
• Positive charged surface: 394.47
• Negative charged surface: 318.904
• Volume: 472.375
• Hydrophobic surface: 607.675
• Hydrophilic surface: 105.7

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0