MMsINC Database Search


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MMsINC code: MMs02975373

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₆S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c
c1

InChI:

InChI=1/C18H14ClN3O6S2/c19-13-5-7-14(8-6-13)20-29(25,26)16-11-9-15(10-12-16)21-30(27,28)18-4-2-1-3-17(18)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)=83.5682 kcal/mol

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

Topological Properties
Globularity: 0.169388	Sterimol/B1: 2.64891	Sterimol/B2: 4.1135	Sterimol/B3: 6.37648
Sterimol/B4: 6.40048	Sterimol/L: 15.2751

Surface and Volume Properties
Accessible surface: 632.235	Positive charged surface: 247.338	Negative charged surface: 384.897	Volume: 362.125
Hydrophobic surface: 418.795	Hydrophilic surface: 213.44

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.