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MMsINC code: MMs03378657

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1cc(N=Nc2c3c(ccc2O)cccc3)c(S(O)(=O)=O)cc1C

InChI:

InChI=1/C17H13ClN2O4S/c1-10-8-16(25(22,23)24)14(9-13(10)18)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21/h2-9,21H,1H3,(H,22,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8216 kcal/mol

Physical Properties
Molecular Weight: 376.82 g/mol	logS: -5.73844	SlogP: 4.60362	Reactive groups: 0

Topological Properties
Globularity: 0.0104214	Sterimol/B1: 2.60833	Sterimol/B2: 3.1855	Sterimol/B3: 3.91433
Sterimol/B4: 7.20582	Sterimol/L: 15.6757

Surface and Volume Properties
Accessible surface: 565.374	Positive charged surface: 253.103	Negative charged surface: 301.65	Volume: 311.875
Hydrophobic surface: 442.553	Hydrophilic surface: 122.821

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

MMs03378658
PUBCHEM-ZINC05765123