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MMsINC code: MMs00775878

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄S-

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ccccc2C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-7-6-9(17)8-11(13)14(20)19-16(24)18-12-5-3-2-4-10(12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.805 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -5.83288	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0206224	Sterimol/B1: 2.50543	Sterimol/B2: 2.7456	Sterimol/B3: 3.64799
Sterimol/B4: 8.2876	Sterimol/L: 16.1527

Surface and Volume Properties
Accessible surface: 584.528	Positive charged surface: 264.705	Negative charged surface: 319.823	Volume: 310.875
Hydrophobic surface: 402.815	Hydrophilic surface: 181.713

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00775877
CHEMBRIDGE-ZINC04674647