MMsINC Database Search


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MMsINC code: MMs01546343

Type: Neutral
Formula: C₉H₁₀NS₂+

SMILES:

s1c2c([n+](C)c1SC)cccc2

InChI:

InChI=1/C9H10NS2/c1-10-7-5-3-4-6-8(7)12-9(10)11-2/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7495 kcal/mol

Physical Properties
Molecular Weight: 196.318 g/mol	logS: -3.56275	SlogP: 2.8069	Reactive groups: 0

Topological Properties
Globularity: 0.0203298	Sterimol/B1: 1.969	Sterimol/B2: 2.3793	Sterimol/B3: 2.51263
Sterimol/B4: 6.75608	Sterimol/L: 12.2102

Surface and Volume Properties
Accessible surface: 375.048	Positive charged surface: 216.323	Negative charged surface: 158.725	Volume: 185.25
Hydrophobic surface: 305.186	Hydrophilic surface: 69.862

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.