ASINEX-ZINC00800015

MMsINC code: MMs00169644

• Type: Neutral
• Formula: C₂₆H₃₄ClN₃O₄S₂
• SMILES: Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)N(Cc2sccc2)CC(=O)NC2CCCCC2)ccc1C
• InChI: InChI=1/C26H34ClN3O4S2/c1-19-11-12-23(15-24(19)27)36(33,34)30-13-5-7-20(16-30)26(32)29(17-22-10-6-14-35-22)18-25(31)28-21-8-3-2-4-9-21/h6,10-12,14-15,20-21H,2-5,7-9,13,16-18H2,1H3,(H,28,31)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=77.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.16 g/mol
• logS: -5.78692
• SlogP: 4.85472
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877293
• Sterimol/B1: 3.11203
• Sterimol/B2: 4.96839
• Sterimol/B3: 6.21193
• Sterimol/B4: 10.0973
• Sterimol/L: 20.1187

Surface and Volume Properties

• Accessible surface: 837.913
• Positive charged surface: 492.128
• Negative charged surface: 345.785
• Volume: 502.125
• Hydrophobic surface: 729.952
• Hydrophilic surface: 107.961

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: 1
• Oprea's lead like rule: 0