MMsINC Database Search


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MMsINC code: MMs01222324

Type: Neutral
Formula: C₁₂H₁₁N₂OS+

SMILES:

s1c2cc(O)ccc2[n+]2c1nc(cc2C)C

InChI:

InChI=1/C12H10N2OS/c1-7-5-8(2)14-10-4-3-9(15)6-11(10)16-12(14)13-7/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.683 kcal/mol

Physical Properties
Molecular Weight: 231.299 g/mol	logS: -3.76852	SlogP: 2.35744	Reactive groups: 0

Topological Properties
Globularity: 0.0149964	Sterimol/B1: 2.392	Sterimol/B2: 2.5063	Sterimol/B3: 4.03504
Sterimol/B4: 5.27598	Sterimol/L: 13.4372

Surface and Volume Properties
Accessible surface: 415.255	Positive charged surface: 234.092	Negative charged surface: 181.163	Volume: 211.75
Hydrophobic surface: 328.81	Hydrophilic surface: 86.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.