MMsINC Database Search


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MMsINC code: MMs02787806

Type: Neutral
Formula: C₁₈H₁₂ClN₃OS

SMILES:

Clc1ccc(NC(=O)c2sccc2)cc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H12ClN3OS/c19-13-8-7-11(20-18(23)16-6-3-9-24-16)10-12(13)17-21-14-4-1-2-5-15(14)22-17/h1-10H,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7824 kcal/mol

Physical Properties
Molecular Weight: 353.833 g/mol	logS: -7.00119	SlogP: 5.1971	Reactive groups: 0

Topological Properties
Globularity: 0.00837563	Sterimol/B1: 2.52761	Sterimol/B2: 2.66777	Sterimol/B3: 3.15622
Sterimol/B4: 7.56113	Sterimol/L: 18.7194

Surface and Volume Properties
Accessible surface: 577.277	Positive charged surface: 263.328	Negative charged surface: 313.949	Volume: 309.625
Hydrophobic surface: 512.388	Hydrophilic surface: 64.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.