MMsINC Database Search


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MMsINC code: MMs00494464

Type: Neutral
Formula: C₈H₇NOS

SMILES:

s1c2c(nc1C)cc(O)cc2

InChI:

InChI=1/C8H7NOS/c1-5-9-7-4-6(10)2-3-8(7)11-5/h2-4,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6611 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.70033	SlogP: 2.31032	Reactive groups: 0

Topological Properties
Globularity: 0.0167489	Sterimol/B1: 2.22663	Sterimol/B2: 2.50451	Sterimol/B3: 3.4796
Sterimol/B4: 4.41853	Sterimol/L: 11.013

Surface and Volume Properties
Accessible surface: 342.97	Positive charged surface: 187.229	Negative charged surface: 155.741	Volume: 149.125
Hydrophobic surface: 268.348	Hydrophilic surface: 74.622

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.