ENAMINE-ZINC03481305

MMsINC code: MMs01466191

• Type: Neutral
• Formula: C₂₀H₂₁ClN₂O₅S
• SMILES: Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2cc(ccc2)C)=O)cc1
• InChI: InChI=1/C20H21ClN2O5S/c1-14-4-2-5-16(12-14)22-19(24)13-28-20(25)18-6-3-11-23(18)29(26,27)17-9-7-15(21)8-10-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=100.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.916 g/mol
• logS: -5.46363
• SlogP: 2.98342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388903
• Sterimol/B1: 3.99193
• Sterimol/B2: 4.27632
• Sterimol/B3: 5.99062
• Sterimol/B4: 6.84697
• Sterimol/L: 17.9357

Surface and Volume Properties

• Accessible surface: 681.56
• Positive charged surface: 378.923
• Negative charged surface: 302.636
• Volume: 376.75
• Hydrophobic surface: 565.879
• Hydrophilic surface: 115.681

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