MMsINC Database Search


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MMsINC code: MMs02549337

Type: Neutral
Formula: C₉H₈N₂S

SMILES:

s1cc(cc1)-c1ncccc1N

InChI:

InChI=1/C9H8N2S/c10-8-2-1-4-11-9(8)7-3-5-12-6-7/h1-6H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8471 kcal/mol

Physical Properties
Molecular Weight: 176.243 g/mol	logS: -1.89655	SlogP: 2.3923	Reactive groups: 0

Topological Properties
Globularity: 0.0533999	Sterimol/B1: 2.50056	Sterimol/B2: 2.89298	Sterimol/B3: 3.63646
Sterimol/B4: 4.36543	Sterimol/L: 11.3063

Surface and Volume Properties
Accessible surface: 356.206	Positive charged surface: 193.962	Negative charged surface: 162.244	Volume: 166.125
Hydrophobic surface: 297.547	Hydrophilic surface: 58.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.