ASINEX-ZINC04998715

MMsINC code: MMs00427864

• Type: Neutral
• Formula: C₁₈H₁₈ClN₃O₄S
• SMILES: Clc1cc(N2CC(CC2=O)C(=O)Nc2ccc(S(=O)(=O)N)cc2)ccc1C
• InChI: InChI=1/C18H18ClN3O4S/c1-11-2-5-14(9-16(11)19)22-10-12(8-17(22)23)18(24)21-13-3-6-15(7-4-13)27(20,25)26/h2-7,9,12H,8,10H2,1H3,(H,21,24)(H2,20,25,26)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=55.5967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.878 g/mol
• logS: -4.38602
• SlogP: 2.28742
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644497
• Sterimol/B1: 2.60276
• Sterimol/B2: 3.51002
• Sterimol/B3: 4.82036
• Sterimol/B4: 7.75146
• Sterimol/L: 18.0502

Surface and Volume Properties

• Accessible surface: 632.061
• Positive charged surface: 325.51
• Negative charged surface: 306.551
• Volume: 345
• Hydrophobic surface: 437.1
• Hydrophilic surface: 194.961

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