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MMsINC code: MMs00359413

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄S

SMILES:

Clc1ccc(N2C(=O)C(NCCc3ccc(S(=O)(=O)N)cc3)CC2=O)cc1

InChI:

InChI=1/C18H18ClN3O4S/c19-13-3-5-14(6-4-13)22-17(23)11-16(18(22)24)21-10-9-12-1-7-15(8-2-12)27(20,25)26/h1-8,16,21H,9-11H2,(H2,20,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2476 kcal/mol

Physical Properties
Molecular Weight: 407.878 g/mol	logS: -4.45626	SlogP: 1.45157	Reactive groups: 0

Topological Properties
Globularity: 0.0484072	Sterimol/B1: 3.59534	Sterimol/B2: 3.66415	Sterimol/B3: 3.67199
Sterimol/B4: 6.84302	Sterimol/L: 20.0324

Surface and Volume Properties
Accessible surface: 656.124	Positive charged surface: 321.038	Negative charged surface: 335.086	Volume: 347.875
Hydrophobic surface: 444.704	Hydrophilic surface: 211.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00359414
ASINEX-ZINC04679914