MMsINC Database Search


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MMsINC code: MMs00697900

Type: Neutral
Formula: C₁₈H₁₅ClN₂S

SMILES:

Clc1ccc(SN(Cc2ccccc2)c2ncccc2)cc1

InChI:

InChI=1/C18H15ClN2S/c19-16-9-11-17(12-10-16)22-21(18-8-4-5-13-20-18)14-15-6-2-1-3-7-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5515 kcal/mol

Physical Properties
Molecular Weight: 326.851 g/mol	logS: -5.55832	SlogP: 5.7153	Reactive groups: 0

Topological Properties
Globularity: 0.252596	Sterimol/B1: 2.18703	Sterimol/B2: 3.73929	Sterimol/B3: 5.19939
Sterimol/B4: 7.98091	Sterimol/L: 12.9571

Surface and Volume Properties
Accessible surface: 521.156	Positive charged surface: 271.767	Negative charged surface: 249.388	Volume: 304.125
Hydrophobic surface: 504.898	Hydrophilic surface: 16.258

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.