MMsINC Database Search


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MMsINC code: MMs02556738

Type: Neutral
Formula: C₂₂H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H17N3O4S2/c26-21(16-6-10-19(11-7-16)29-18-4-2-1-3-5-18)24-17-8-12-20(13-9-17)31(27,28)25-22-23-14-15-30-22/h1-15H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0183 kcal/mol

Physical Properties
Molecular Weight: 451.527 g/mol	logS: -6.27079	SlogP: 4.9885	Reactive groups: 0

Topological Properties
Globularity: 0.034972	Sterimol/B1: 2.49968	Sterimol/B2: 4.76033	Sterimol/B3: 4.97315
Sterimol/B4: 5.30633	Sterimol/L: 21.3085

Surface and Volume Properties
Accessible surface: 698.778	Positive charged surface: 361.114	Negative charged surface: 337.664	Volume: 387.875
Hydrophobic surface: 546.636	Hydrophilic surface: 152.142

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.