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MMsINC code: MMs03378658

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄S-

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)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.475 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -5.80996	SlogP: 4.82672	Reactive groups: 0

Topological Properties
Globularity: 0.0254026	Sterimol/B1: 2.49869	Sterimol/B2: 4.33686	Sterimol/B3: 4.40727
Sterimol/B4: 6.113	Sterimol/L: 15.4867

Surface and Volume Properties
Accessible surface: 552.64	Positive charged surface: 208.545	Negative charged surface: 333.04	Volume: 309
Hydrophobic surface: 444.304	Hydrophilic surface: 108.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs03378657
PUBCHEM-ZINC05765123