ENAMINE-ZINC03432501

MMsINC code: MMs01438505

• Type: Neutral
• Formula: C₂₂H₁₉ClN₂O₂S
• SMILES: Clc1ccc(cc1NC(=O)c1sccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C22H19ClN2O2S/c23-17-11-10-15(13-19(17)25-22(27)20-9-4-12-28-20)21(26)24-18-8-3-6-14-5-1-2-7-16(14)18/h1-2,4-5,7,9-13,18H,3,6,8H2,(H,24,26)(H,25,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=91.5597 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.925 g/mol
• logS: -6.71072
• SlogP: 5.55667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604489
• Sterimol/B1: 2.2741
• Sterimol/B2: 2.29227
• Sterimol/B3: 5.58183
• Sterimol/B4: 8.41199
• Sterimol/L: 18.8885

Surface and Volume Properties

• Accessible surface: 663.327
• Positive charged surface: 320.342
• Negative charged surface: 342.986
• Volume: 370.5
• Hydrophobic surface: 601.585
• Hydrophilic surface: 61.742

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1