MMsINC Database Search


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MMsINC code: MMs01531257

Type: Neutral
Formula: C₈H₇NS

SMILES:

S=C1Nc2c(C1)cccc2

InChI:

InChI=1/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8334 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -3.0058	SlogP: 1.98197	Reactive groups: 0

Topological Properties
Globularity: 0.0228392	Sterimol/B1: 2.37989	Sterimol/B2: 2.38222	Sterimol/B3: 3.21993
Sterimol/B4: 4.67679	Sterimol/L: 10.9833

Surface and Volume Properties
Accessible surface: 328.505	Positive charged surface: 167.753	Negative charged surface: 160.752	Volume: 142.625
Hydrophobic surface: 220.049	Hydrophilic surface: 108.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.