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MMsINC code: MMs02706292

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₃S-

SMILES:

Clc1cc(ccc1C)C(=O)NC(=S)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O3S/c1-9-2-3-11(8-13(9)17)14(20)19-16(23)18-12-6-4-10(5-7-12)15(21)22/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)=61.7539 kcal/mol

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

Topological Properties
Globularity: 0.0392877	Sterimol/B1: 3.11128	Sterimol/B2: 3.58684	Sterimol/B3: 3.61822
Sterimol/B4: 6.71831	Sterimol/L: 18.529

Surface and Volume Properties
Accessible surface: 582.658	Positive charged surface: 239.767	Negative charged surface: 342.89	Volume: 302.875
Hydrophobic surface: 371.972	Hydrophilic surface: 210.686

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:

MMs02706291
PUBCHEM-ZINC00570128