MMsINC Database Search


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MMsINC code: MMs02104354

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

S(=O)(=O)(C)c1nnc(Nc2ccccc2)cc1

InChI:

InChI=1/C11H11N3O2S/c1-17(15,16)11-8-7-10(13-14-11)12-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.26 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -2.50309	SlogP: 1.6237	Reactive groups: 0

Topological Properties
Globularity: 0.042337	Sterimol/B1: 2.31408	Sterimol/B2: 3.03602	Sterimol/B3: 4.35503
Sterimol/B4: 5.58976	Sterimol/L: 14.2222

Surface and Volume Properties
Accessible surface: 453.117	Positive charged surface: 225.931	Negative charged surface: 227.186	Volume: 220.125
Hydrophobic surface: 329.922	Hydrophilic surface: 123.195

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.