MMsINC Database Search


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MMsINC code: MMs02670510

Type: Neutral
Formula: C₉H₁₂NS₂+

SMILES:

S(C(SC)=C[n+]1ccccc1)C

InChI:

InChI=1/C9H12NS2/c1-11-9(12-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6864 kcal/mol

Physical Properties
Molecular Weight: 198.334 g/mol	logS: -2.3742	SlogP: 2.456	Reactive groups: 0

Topological Properties
Globularity: 0.196548	Sterimol/B1: 2.36081	Sterimol/B2: 3.65829	Sterimol/B3: 4.16693
Sterimol/B4: 6.09519	Sterimol/L: 12.0786

Surface and Volume Properties
Accessible surface: 400.417	Positive charged surface: 242.093	Negative charged surface: 158.324	Volume: 194.5
Hydrophobic surface: 314.401	Hydrophilic surface: 86.016

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.