MMsINC Database Search


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MMsINC code: MMs01988990

Type: Neutral
Formula: C₁₁H₉N₃OS

SMILES:

SC1=Nc2c([nH]c3c2cccc3)C(=O)N1C

InChI:

InChI=1/C11H9N3OS/c1-14-10(15)9-8(13-11(14)16)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.203 kcal/mol

Physical Properties
Molecular Weight: 231.279 g/mol	logS: -3.5727	SlogP: 2.1708	Reactive groups: 0

Topological Properties
Globularity: 0.00677724	Sterimol/B1: 2.19364	Sterimol/B2: 2.51305	Sterimol/B3: 3.62684
Sterimol/B4: 5.31301	Sterimol/L: 12.8103

Surface and Volume Properties
Accessible surface: 417.126	Positive charged surface: 235.675	Negative charged surface: 175.584	Volume: 204
Hydrophobic surface: 279.832	Hydrophilic surface: 137.294

Pharmacophoric Properties
Hydrogen bond donors: 1	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.