MMsINC Database Search


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MMsINC code: MMs00048785

Type: Neutral
Formula: C₁₃H₉ClNS+

SMILES:

Clc1ccc(cc1)-c1[n+]2c(sc1)cccc2

InChI:

InChI=1/C13H9ClNS/c14-11-6-4-10(5-7-11)12-9-16-13-3-1-2-8-15(12)13/h1-9H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0617 kcal/mol

Physical Properties
Molecular Weight: 246.741 g/mol	logS: -4.97778	SlogP: 3.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0275285	Sterimol/B1: 2.32765	Sterimol/B2: 2.91067	Sterimol/B3: 3.26622
Sterimol/B4: 5.83874	Sterimol/L: 13.4812

Surface and Volume Properties
Accessible surface: 426.845	Positive charged surface: 179.055	Negative charged surface: 247.79	Volume: 220.375
Hydrophobic surface: 401.569	Hydrophilic surface: 25.276

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.