MMsINC Database Search


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MMsINC code: MMs00059659

Type: Neutral
Formula: C₁₀H₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccccc1

InChI:

InChI=1/C10H9N3O2S/c14-16(15,9-5-2-1-3-6-9)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.4803 kcal/mol

Physical Properties
Molecular Weight: 235.267 g/mol	logS: -2.55132	SlogP: 1.2774	Reactive groups: 0

Topological Properties
Globularity: 0.1221	Sterimol/B1: 2.63335	Sterimol/B2: 2.81062	Sterimol/B3: 4.57727
Sterimol/B4: 6.28464	Sterimol/L: 11.8093

Surface and Volume Properties
Accessible surface: 409.204	Positive charged surface: 233.293	Negative charged surface: 175.911	Volume: 199.25
Hydrophobic surface: 296.517	Hydrophilic surface: 112.687

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.