MMsINC Database Search


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MMsINC code: MMs03283132

Type: Neutral
Formula: C₁₂H₁₂NS+

SMILES:

S(C[n+]1ccccc1)c1ccccc1

InChI:

InChI=1/C12H12NS/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13/h1-10H,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7192 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.5176	SlogP: 2.9903	Reactive groups: 0

Topological Properties
Globularity: 0.0793683	Sterimol/B1: 3.47767	Sterimol/B2: 3.61786	Sterimol/B3: 3.62705
Sterimol/B4: 4.30264	Sterimol/L: 14.4251

Surface and Volume Properties
Accessible surface: 424.377	Positive charged surface: 245.604	Negative charged surface: 178.773	Volume: 205.25
Hydrophobic surface: 363.077	Hydrophilic surface: 61.3

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.