MMsINC Database Search


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MMsINC code: MMs00670519

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4538 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -3.12988	SlogP: 1.6895	Reactive groups: 0

Topological Properties
Globularity: 0.0118337	Sterimol/B1: 2.19229	Sterimol/B2: 2.51293	Sterimol/B3: 3.26846
Sterimol/B4: 5.50689	Sterimol/L: 10.87

Surface and Volume Properties
Accessible surface: 366.527	Positive charged surface: 214.272	Negative charged surface: 152.254	Volume: 171.375
Hydrophobic surface: 262.355	Hydrophilic surface: 104.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.