MMsINC Database Search


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MMsINC code: MMs02657805

Type: Neutral
Formula: C₇H₅NOS

SMILES:

S=C=Nc1cc(O)ccc1

InChI:

InChI=1/C7H5NOS/c9-7-3-1-2-6(4-7)8-5-10/h1-4,9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8569 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -2.20652	SlogP: 2.1265	Reactive groups: 1

Topological Properties
Globularity: 0.00854781	Sterimol/B1: 2.22962	Sterimol/B2: 2.46748	Sterimol/B3: 2.56031
Sterimol/B4: 5.33854	Sterimol/L: 11.37

Surface and Volume Properties
Accessible surface: 322.455	Positive charged surface: 144.556	Negative charged surface: 177.899	Volume: 136.25
Hydrophobic surface: 157.039	Hydrophilic surface: 165.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.