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MMsINC code: MMs03459449

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S

SMILES:

Clc1cc(S(O)(=O)=O)cc(N=Nc2c3c(ccc2O)cccc3)c1CC

InChI:

InChI=1/C18H15ClN2O4S/c1-2-13-15(19)9-12(26(23,24)25)10-16(13)20-21-18-14-6-4-3-5-11(14)7-8-17(18)22/h3-10,22H,2H2,1H3,(H,23,24,25)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3328 kcal/mol

Physical Properties
Molecular Weight: 390.847 g/mol	logS: -6.25366	SlogP: 4.85757	Reactive groups: 0

Topological Properties
Globularity: 0.0294077	Sterimol/B1: 2.05995	Sterimol/B2: 2.56052	Sterimol/B3: 3.92817
Sterimol/B4: 9.48489	Sterimol/L: 15.4168

Surface and Volume Properties
Accessible surface: 604.519	Positive charged surface: 264.985	Negative charged surface: 326.56	Volume: 327.75
Hydrophobic surface: 441.272	Hydrophilic surface: 163.247

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03459450
PUBCHEM-ZINC05956041