MMsINC Database Search


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MMsINC code: MMs02273904

Type: Ionized
Formula: C₆H₆ClN₂O₂S-

SMILES:

Clc1cc(N)c(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C6H6ClN2O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,8H2,(H-,9,10,11)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9019 kcal/mol

Physical Properties
Molecular Weight: 205.645 g/mol	logS: -2.09105	SlogP: 0.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0984774	Sterimol/B1: 2.57424	Sterimol/B2: 3.13624	Sterimol/B3: 3.29867
Sterimol/B4: 5.7202	Sterimol/L: 10.829

Surface and Volume Properties
Accessible surface: 346.701	Positive charged surface: 130.184	Negative charged surface: 216.517	Volume: 154.875
Hydrophobic surface: 203.162	Hydrophilic surface: 143.539

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02273903
NCID-ZINC01628083