MMsINC Database Search


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MMsINC code: MMs02360202

Type: Neutral
Formula: C₇H₈NS₂+

SMILES:

SC(=S)c1ccc[n+](c1)C

InChI:

InChI=1/C7H7NS2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7668 kcal/mol

Physical Properties
Molecular Weight: 170.28 g/mol	logS: -2.59897	SlogP: 1.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0338658	Sterimol/B1: 2.75055	Sterimol/B2: 3.3575	Sterimol/B3: 3.41837
Sterimol/B4: 5.55087	Sterimol/L: 10.8748

Surface and Volume Properties
Accessible surface: 352.774	Positive charged surface: 203.682	Negative charged surface: 149.092	Volume: 159.625
Hydrophobic surface: 177.22	Hydrophilic surface: 175.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.