MMsINC Database Search


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MMsINC code: MMs02671848

Type: Neutral
Formula: C₁₀H₁₂NOS+

SMILES:

s1c2c([n+](CC)c1C)cc(O)cc2

InChI:

InChI=1/C10H11NOS/c1-3-11-7(2)13-10-5-4-8(12)6-9(10)11/h4-6H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2273 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -1.89716	SlogP: 2.48912	Reactive groups: 0

Topological Properties
Globularity: 0.0664077	Sterimol/B1: 2.11333	Sterimol/B2: 2.41639	Sterimol/B3: 3.4154
Sterimol/B4: 6.56606	Sterimol/L: 10.7391

Surface and Volume Properties
Accessible surface: 381.092	Positive charged surface: 230.639	Negative charged surface: 150.454	Volume: 185.875
Hydrophobic surface: 294.03	Hydrophilic surface: 87.062

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