MMsINC Database Search


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MMsINC code: MMs03164843

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H13N3O2S2/c19-22(20,13-9-5-2-6-10-13)18-15-17-16-14(21-15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3505 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -4.61968	SlogP: 2.92967	Reactive groups: 0

Topological Properties
Globularity: 0.0740501	Sterimol/B1: 3.29356	Sterimol/B2: 4.51819	Sterimol/B3: 4.61872
Sterimol/B4: 4.86642	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 551.239	Positive charged surface: 266.109	Negative charged surface: 285.13	Volume: 288
Hydrophobic surface: 436.525	Hydrophilic surface: 114.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.