MMsINC Database Search


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MMsINC code: MMs02240138

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc([n+]([O-])c1)NS(=O)(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15N3O5S2/c21-20-13-14(18-26(22,23)15-7-3-1-4-8-15)11-12-17(20)19-27(24,25)16-9-5-2-6-10-16/h1-13,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7149 kcal/mol

Physical Properties
Molecular Weight: 405.455 g/mol	logS: -4.09497	SlogP: 1.9216	Reactive groups: 0

Topological Properties
Globularity: 0.117629	Sterimol/B1: 2.44547	Sterimol/B2: 3.74326	Sterimol/B3: 5.87845
Sterimol/B4: 5.89644	Sterimol/L: 15.8485

Surface and Volume Properties
Accessible surface: 600.478	Positive charged surface: 265.757	Negative charged surface: 334.721	Volume: 332.125
Hydrophobic surface: 395.711	Hydrophilic surface: 204.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.