ASINEX-ZINC04731835

MMsINC code: MMs00367162

• Type: Ionized
• Formula: C₁₇H₁₅ClN₃O₄S-
• SMILES: Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)cc1
• InChI: InChI=1/C17H16ClN3O4S/c18-12-1-5-14(6-2-12)21-10-11(9-16(21)22)17(23)20-13-3-7-15(8-4-13)26(19,24)25/h1-8,11H,9-10H2,(H3,19,20,23,24,25)/p-1/t11-/m1/s1

Potential Energy
Epot(MMFF94)=50.6269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.843 g/mol
• logS: -4.24994
• SlogP: 2.3032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656585
• Sterimol/B1: 3.36465
• Sterimol/B2: 3.52743
• Sterimol/B3: 4.23692
• Sterimol/B4: 6.14268
• Sterimol/L: 19.3534

Surface and Volume Properties

• Accessible surface: 612.687
• Positive charged surface: 267.158
• Negative charged surface: 345.529
• Volume: 330.375
• Hydrophobic surface: 437.599
• Hydrophilic surface: 175.088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 3
• 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