MMsINC Database Search


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MMsINC code: MMs02948540

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₆S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c
c1

InChI:

InChI=1/C18H14ClN3O6S2/c19-17-3-1-2-4-18(17)21-30(27,28)15-9-5-13(6-10-15)20-29(25,26)16-11-7-14(8-12-16)22(23)24/h1-12,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6849 kcal/mol

Physical Properties
Molecular Weight: 467.91 g/mol	logS: -6.23308	SlogP: 3.8498	Reactive groups: 0

Topological Properties
Globularity: 0.117828	Sterimol/B1: 2.55204	Sterimol/B2: 5.16163	Sterimol/B3: 5.50522
Sterimol/B4: 6.49339	Sterimol/L: 17.0006

Surface and Volume Properties
Accessible surface: 640.521	Positive charged surface: 247.301	Negative charged surface: 393.221	Volume: 365.375
Hydrophobic surface: 404.165	Hydrophilic surface: 236.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.