MMsINC Database Search


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MMsINC code: MMs02340996

Type: Neutral
Formula: C₅H₅NOS

SMILES:

Sc1cc[n+]([O-])cc1

InChI:

InChI=1/C5H5NOS/c7-6-3-1-5(8)2-4-6/h1-4,8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7586 kcal/mol

Physical Properties
Molecular Weight: 127.167 g/mol	logS: -1.47801	SlogP: 0.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0281947	Sterimol/B1: 2.31492	Sterimol/B2: 2.43229	Sterimol/B3: 2.44827
Sterimol/B4: 4.82753	Sterimol/L: 9.87468

Surface and Volume Properties
Accessible surface: 283.852	Positive charged surface: 111.918	Negative charged surface: 171.934	Volume: 110.375
Hydrophobic surface: 187.208	Hydrophilic surface: 96.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.