MMsINC Database Search


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MMsINC code: MMs00283722

Type: Neutral
Formula: C₂₀H₁₆ClN₃OS₂

SMILES:

Clc1ccccc1\N=C/1\S\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N\1CC=C

InChI:

InChI=1/C20H16ClN3OS2/c1-3-12-24-18(25)17(19-23(2)15-10-6-7-11-16(15)26-19)27-20(24)22-14-9-5-4-8-13(14)21/h3-11H,1,12H2,2H3/b19-17-,22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.594 kcal/mol

Physical Properties
Molecular Weight: 413.953 g/mol	logS: -6.78371	SlogP: 5.5001	Reactive groups: 0

Topological Properties
Globularity: 0.0305045	Sterimol/B1: 3.05378	Sterimol/B2: 3.35239	Sterimol/B3: 4.2828
Sterimol/B4: 7.47457	Sterimol/L: 17.2065

Surface and Volume Properties
Accessible surface: 628.802	Positive charged surface: 331.446	Negative charged surface: 297.356	Volume: 365
Hydrophobic surface: 489.092	Hydrophilic surface: 139.71

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

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Ions/Tautomers related molecules: no related molecules available.