ENAMINE-ZINC04469840

MMsINC code: MMs01539907

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₄S
• SMILES: Clc1c2c(sc1C(=O)NCC(OCC(=O)NC1CCCCC1C)=O)cccc2
• InChI: InChI=1/C20H23ClN2O4S/c1-12-6-2-4-8-14(12)23-16(24)11-27-17(25)10-22-20(26)19-18(21)13-7-3-5-9-15(13)28-19/h3,5,7,9,12,14H,2,4,6,8,10-11H2,1H3,(H,22,26)(H,23,24)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=63.8247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.933 g/mol
• logS: -6.1723
• SlogP: 3.5226
• Reactive groups: 1

Topological Properties

• Globularity: 0.0324688
• Sterimol/B1: 2.11767
• Sterimol/B2: 4.04793
• Sterimol/B3: 5.5022
• Sterimol/B4: 6.77962
• Sterimol/L: 22.1203

Surface and Volume Properties

• Accessible surface: 699.114
• Positive charged surface: 403.452
• Negative charged surface: 290.539
• Volume: 378.375
• Hydrophobic surface: 556.194
• Hydrophilic surface: 142.92

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1