MMsINC Database Search


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MMsINC code: MMs03261059

Type: Neutral
Formula: C₈H₉NS

SMILES:

S(\C=C\C)c1ncccc1

InChI:

InChI=1/C8H9NS/c1-2-7-10-8-5-3-4-6-9-8/h2-7H,1H3/b7-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7975 kcal/mol

Physical Properties
Molecular Weight: 151.233 g/mol	logS: -1.73933	SlogP: 2.7073	Reactive groups: 0

Topological Properties
Globularity: 0.00890725	Sterimol/B1: 2.37491	Sterimol/B2: 2.37558	Sterimol/B3: 3.56451
Sterimol/B4: 4.28153	Sterimol/L: 12.387

Surface and Volume Properties
Accessible surface: 356.843	Positive charged surface: 207.516	Negative charged surface: 149.326	Volume: 155.125
Hydrophobic surface: 290.596	Hydrophilic surface: 66.247

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.