MMsINC Database Search


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MMsINC code: MMs01327528

Type: Neutral
Formula: C₂₀H₁₅ClN₂S₂

SMILES:

Clc1sc(cc1)C=1N(Cc2ccccc2)/C(/SC=1)=N\c1ccccc1

InChI:

InChI=1/C20H15ClN2S2/c21-19-12-11-18(25-19)17-14-24-20(22-16-9-5-2-6-10-16)23(17)13-15-7-3-1-4-8-15/h1-12,14H,13H2/b22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.103 kcal/mol

Physical Properties
Molecular Weight: 382.939 g/mol	logS: -6.90286	SlogP: 6.903	Reactive groups: 0

Topological Properties
Globularity: 0.229192	Sterimol/B1: 2.52136	Sterimol/B2: 4.61485	Sterimol/B3: 6.28477
Sterimol/B4: 8.47362	Sterimol/L: 13.6562

Surface and Volume Properties
Accessible surface: 570.848	Positive charged surface: 230.683	Negative charged surface: 340.166	Volume: 341.875
Hydrophobic surface: 503.489	Hydrophilic surface: 67.359

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.