MMsINC Database Search


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MMsINC code: MMs01594952

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2N)cc1

InChI:

InChI=1/C12H10ClN3O4S/c13-8-1-4-10(5-2-8)21(19,20)15-12-6-3-9(16(17)18)7-11(12)14/h1-7,15H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9412 kcal/mol

Physical Properties
Molecular Weight: 327.748 g/mol	logS: -4.29212	SlogP: 2.6312	Reactive groups: 0

Topological Properties
Globularity: 0.257889	Sterimol/B1: 3.68955	Sterimol/B2: 3.77831	Sterimol/B3: 4.93711
Sterimol/B4: 5.55267	Sterimol/L: 12.6561

Surface and Volume Properties
Accessible surface: 491.975	Positive charged surface: 186.142	Negative charged surface: 305.833	Volume: 254.375
Hydrophobic surface: 282.09	Hydrophilic surface: 209.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.