MMsINC Database Search


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MMsINC code: MMs00016156

Type: Neutral
Formula: C₅H₅NOS

SMILES:

Sc1[n+]([O-])cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4992 kcal/mol

Physical Properties
Molecular Weight: 127.167 g/mol	logS: -1.78927	SlogP: 0.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0296712	Sterimol/B1: 2.17541	Sterimol/B2: 2.55465	Sterimol/B3: 2.5976
Sterimol/B4: 5.22593	Sterimol/L: 9.18509

Surface and Volume Properties
Accessible surface: 282.388	Positive charged surface: 116.834	Negative charged surface: 165.554	Volume: 112.875
Hydrophobic surface: 195.245	Hydrophilic surface: 87.143

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.