MMsINC Database Search


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MMsINC code: MMs00317707

Type: Neutral
Formula: C₁₂H₁₄NS+

SMILES:

s1cccc1C([NH3+])c1ccc(cc1)C

InChI:

InChI=1/C12H13NS/c1-9-4-6-10(7-5-9)12(13)11-3-2-8-14-11/h2-8,12H,13H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0415 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -3.0739	SlogP: 2.48332	Reactive groups: 0

Topological Properties
Globularity: 0.165972	Sterimol/B1: 2.99175	Sterimol/B2: 3.30353	Sterimol/B3: 3.77651
Sterimol/B4: 5.18529	Sterimol/L: 12.7379

Surface and Volume Properties
Accessible surface: 423.785	Positive charged surface: 252.195	Negative charged surface: 171.59	Volume: 212.125
Hydrophobic surface: 364.597	Hydrophilic surface: 59.188

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00317708
ASINEX-ZINC04206341