IFLAB-ZINC04838229

MMsINC code: MMs02064453

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₄S
• SMILES: Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NCC(O)c1ccccc1
• InChI: InChI=1/C20H23ClN2O4S/c21-17-10-9-16(13-19(17)28(26,27)23-11-5-2-6-12-23)20(25)22-14-18(24)15-7-3-1-4-8-15/h1,3-4,7-10,13,18,24H,2,5-6,11-12,14H2,(H,22,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=72.8044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.933 g/mol
• logS: -4.49837
• SlogP: 3.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369654
• Sterimol/B1: 3.33855
• Sterimol/B2: 3.65811
• Sterimol/B3: 4.00359
• Sterimol/B4: 6.22162
• Sterimol/L: 20.6041

Surface and Volume Properties

• Accessible surface: 668.292
• Positive charged surface: 378.036
• Negative charged surface: 290.256
• Volume: 373.5
• Hydrophobic surface: 538.136
• Hydrophilic surface: 130.156

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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