MMsINC Database Search


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MMsINC code: MMs00342150

Type: Neutral
Formula: C₁₁H₁₀ClNS

SMILES:

Clc1ccc(NCc2ccsc2)cc1

InChI:

InChI=1/C11H10ClNS/c12-10-1-3-11(4-2-10)13-7-9-5-6-14-8-9/h1-6,8,13H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0652 kcal/mol

Physical Properties
Molecular Weight: 223.727 g/mol	logS: -3.33728	SlogP: 4.28	Reactive groups: 0

Topological Properties
Globularity: 0.0761443	Sterimol/B1: 2.47492	Sterimol/B2: 3.50913	Sterimol/B3: 3.7137
Sterimol/B4: 5.01542	Sterimol/L: 14.6746

Surface and Volume Properties
Accessible surface: 430.485	Positive charged surface: 182.987	Negative charged surface: 247.498	Volume: 205.625
Hydrophobic surface: 411.817	Hydrophilic surface: 18.668

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