MMsINC Database Search


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MMsINC code: MMs02405518

Type: Neutral
Formula: C₁₁H₁₀NS+

SMILES:

s1cccc1\C=C/[n+]1ccccc1

InChI:

InChI=1/C11H10NS/c1-2-7-12(8-3-1)9-6-11-5-4-10-13-11/h1-10H/q+1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5045 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -1.8435	SlogP: 2.6635	Reactive groups: 0

Topological Properties
Globularity: 0.141554	Sterimol/B1: 3.02248	Sterimol/B2: 3.18583	Sterimol/B3: 3.23993
Sterimol/B4: 5.77322	Sterimol/L: 10.9558

Surface and Volume Properties
Accessible surface: 376.401	Positive charged surface: 235.233	Negative charged surface: 141.168	Volume: 186.5
Hydrophobic surface: 342.996	Hydrophilic surface: 33.405

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.