MMsINC Database Search


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MMsINC code: MMs00605983

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₃S-

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O3S/c1-9-6-7-10(15(21)22)8-13(9)18-16(23)19-14(20)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7906 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -5.94297	SlogP: 2.13872	Reactive groups: 0

Topological Properties
Globularity: 0.0481534	Sterimol/B1: 2.24573	Sterimol/B2: 3.57818	Sterimol/B3: 4.03817
Sterimol/B4: 8.049	Sterimol/L: 16.1989

Surface and Volume Properties
Accessible surface: 563.868	Positive charged surface: 230.81	Negative charged surface: 333.058	Volume: 301.125
Hydrophobic surface: 372.729	Hydrophilic surface: 191.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00605982
CHEMBRIDGE-ZINC00309798