MMsINC Database Search


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MMsINC code: MMs00005840

Type: Neutral
Formula: C₈H₇NOS

SMILES:

s1c2c(nc1CO)cccc2

InChI:

InChI=1/C8H7NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4617 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.67283	SlogP: 2.055	Reactive groups: 0

Topological Properties
Globularity: 0.0274066	Sterimol/B1: 2.37501	Sterimol/B2: 2.74595	Sterimol/B3: 3.06603
Sterimol/B4: 4.78639	Sterimol/L: 11.5339

Surface and Volume Properties
Accessible surface: 346.693	Positive charged surface: 190.963	Negative charged surface: 155.73	Volume: 149.5
Hydrophobic surface: 258.901	Hydrophilic surface: 87.792

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.