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MMsINC code: MMs02003704

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2Cc3c(nc4c(cccc4)c3C(O)=O)CC2)cc1

InChI:

InChI=1/C19H15ClN2O4S/c20-12-5-7-13(8-6-12)27(25,26)22-10-9-17-15(11-22)18(19(23)24)14-3-1-2-4-16(14)21-17/h1-8H,9-11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2018 kcal/mol

Physical Properties
Molecular Weight: 402.858 g/mol	logS: -4.69536	SlogP: 3.59977	Reactive groups: 0

Topological Properties
Globularity: 0.0411161	Sterimol/B1: 3.49214	Sterimol/B2: 4.2974	Sterimol/B3: 4.3905
Sterimol/B4: 5.68484	Sterimol/L: 18.1377

Surface and Volume Properties
Accessible surface: 598.898	Positive charged surface: 277.46	Negative charged surface: 315.902	Volume: 338
Hydrophobic surface: 449.353	Hydrophilic surface: 149.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02003705
IFLAB-ZINC02922971