MMsINC Database Search


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MMsINC code: MMs03028077

Type: Ionized
Formula: C₆H₅Cl₂N₂O₂S-

SMILES:

Clc1cc(N)c(S(=O)([O-])=[NH])cc1Cl

InChI:

InChI=1/C6H5Cl2N2O2S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H-,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3694 kcal/mol

Physical Properties
Molecular Weight: 240.09 g/mol	logS: -2.82534	SlogP: 1.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0961416	Sterimol/B1: 3.05275	Sterimol/B2: 3.16765	Sterimol/B3: 3.38267
Sterimol/B4: 5.82165	Sterimol/L: 10.7088

Surface and Volume Properties
Accessible surface: 366.48	Positive charged surface: 111.083	Negative charged surface: 255.397	Volume: 170.625
Hydrophobic surface: 224.057	Hydrophilic surface: 142.423

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

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Parent related molecule:

MMs03028076
PUBCHEM-ZINC03632231