MMsINC Database Search


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MMsINC code: MMs02689909

Type: Neutral
Formula: C₁₀H₈NS₂+

SMILES:

s1c2c(c3c([n+](c2)C)csc3)cc1

InChI:

InChI=1/C10H8NS2/c1-11-4-10-7(2-3-13-10)8-5-12-6-9(8)11/h2-6H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4515 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -2.99722	SlogP: 3.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0137397	Sterimol/B1: 2.19464	Sterimol/B2: 2.51309	Sterimol/B3: 3.42041
Sterimol/B4: 6.52722	Sterimol/L: 10.8564

Surface and Volume Properties
Accessible surface: 369.888	Positive charged surface: 182.894	Negative charged surface: 176.107	Volume: 183.5
Hydrophobic surface: 324.562	Hydrophilic surface: 45.326

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