MMsINC Database Search


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MMsINC code: MMs00831101

Type: Ionized
Formula: C₁₆H₁₁ClN₃O₂S-

SMILES:

Clc1ccccc1-c1nnc(SCC(=O)[O-])n1-c1ccccc1

InChI:

InChI=1/C16H12ClN3O2S/c17-13-9-5-4-8-12(13)15-18-19-16(23-10-14(21)22)20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3686 kcal/mol

Physical Properties
Molecular Weight: 344.802 g/mol	logS: -7.00063	SlogP: 2.4297	Reactive groups: 0

Topological Properties
Globularity: 0.119102	Sterimol/B1: 2.57109	Sterimol/B2: 3.99006	Sterimol/B3: 4.49624
Sterimol/B4: 8.1535	Sterimol/L: 15.159

Surface and Volume Properties
Accessible surface: 538.448	Positive charged surface: 212.338	Negative charged surface: 326.111	Volume: 297.375
Hydrophobic surface: 382.693	Hydrophilic surface: 155.755

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00831100
CHEMDIV-ZINC00079688