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MMsINC code: MMs03521912

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1cc(S(O)(=O)=O)cc(N=Nc2c3c(ccc2O)cccc3)c1C

InChI:

InChI=1/C17H13ClN2O4S/c1-10-14(18)8-12(25(22,23)24)9-15(10)19-20-17-13-5-3-2-4-11(13)6-7-16(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)=79.4164 kcal/mol

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

Topological Properties
Globularity: 0.014135	Sterimol/B1: 2.02049	Sterimol/B2: 2.54987	Sterimol/B3: 3.04661
Sterimol/B4: 8.61489	Sterimol/L: 15.1972

Surface and Volume Properties
Accessible surface: 568.336	Positive charged surface: 241.592	Negative charged surface: 315.842	Volume: 310.625
Hydrophobic surface: 423.236	Hydrophilic surface: 145.1

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

MMs03521913
PUBCHEM-ZINC06068995