MMsINC Database Search


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MMsINC code: MMs02937553

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S₂

SMILES:

s1cccc1C(=O)Nc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C17H13N3O5S2/c21-17(16-5-2-10-26-16)18-12-3-1-4-13(11-12)19-27(24,25)15-8-6-14(7-9-15)20(22)23/h1-11,19H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4706 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -5.61361	SlogP: 3.7094	Reactive groups: 0

Topological Properties
Globularity: 0.155973	Sterimol/B1: 2.097	Sterimol/B2: 3.05053	Sterimol/B3: 5.95397
Sterimol/B4: 9.85297	Sterimol/L: 14.8143

Surface and Volume Properties
Accessible surface: 600.435	Positive charged surface: 243.59	Negative charged surface: 356.844	Volume: 328.125
Hydrophobic surface: 400.747	Hydrophilic surface: 199.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.