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MMsINC code: MMs00317709

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0295 kcal/mol

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

Topological Properties
Globularity: 0.167125	Sterimol/B1: 3.01435	Sterimol/B2: 3.2998	Sterimol/B3: 3.77141
Sterimol/B4: 5.20529	Sterimol/L: 12.8047

Surface and Volume Properties
Accessible surface: 425.059	Positive charged surface: 250.76	Negative charged surface: 174.299	Volume: 210.5
Hydrophobic surface: 366.072	Hydrophilic surface: 58.987

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

MMs00317710
ASINEX-ZINC04206342