MMsINC Database Search


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MMsINC code: MMs01446938

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS₂

SMILES:

Clc1ccccc1SCC(=O)Nc1sc2c(CCC2)c1C#N

InChI:

InChI=1/C16H13ClN2OS2/c17-12-5-1-2-6-14(12)21-9-15(20)19-16-11(8-18)10-4-3-7-13(10)22-16/h1-2,5-6H,3-4,7,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.282 kcal/mol

Physical Properties
Molecular Weight: 348.878 g/mol	logS: -6.02653	SlogP: 4.49262	Reactive groups: 0

Topological Properties
Globularity: 0.00825664	Sterimol/B1: 2.64393	Sterimol/B2: 2.86167	Sterimol/B3: 4.31023
Sterimol/B4: 6.51867	Sterimol/L: 18.4812

Surface and Volume Properties
Accessible surface: 580.331	Positive charged surface: 301.805	Negative charged surface: 278.526	Volume: 299.625
Hydrophobic surface: 447.772	Hydrophilic surface: 132.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.