MMsINC Database Search


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MMsINC code: MMs00056734

Type: Ionized
Formula: C₆H₅Cl₂N₃O₄S₂-2

SMILES:

Clc1c(N)c(S(=O)([O-])=[NH])cc(S(=O)([O-])=[NH])c1Cl

InChI:

InChI=1/C6H5Cl2N3O4S2/c7-4-2(16(10,12)13)1-3(17(11,14)15)6(9)5(4)8/h1H,9H2,(H2-2,10,11,12,13,14,15)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8697 kcal/mol

Physical Properties
Molecular Weight: 318.161 g/mol	logS: -3.07634	SlogP: 0.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0871011	Sterimol/B1: 3.28601	Sterimol/B2: 3.37104	Sterimol/B3: 3.44945
Sterimol/B4: 6.55306	Sterimol/L: 11.2937

Surface and Volume Properties
Accessible surface: 414.799	Positive charged surface: 98.2495	Negative charged surface: 316.55	Volume: 207.375
Hydrophobic surface: 176.229	Hydrophilic surface: 238.57

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	Acid groups: 6	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:

MMs00056733
APOLLO-ZINC04073059