MMsINC Database Search


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MMsINC code: MMs01699241

Type: Neutral
Formula: C₁₄H₉Cl₂N₃OS₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)Nc1ncc(Cl)cc1

InChI:

InChI=1/C14H9Cl2N3OS2/c15-8-1-3-11-10(5-8)18-14(22-11)21-7-13(20)19-12-4-2-9(16)6-17-12/h1-6H,7H2,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9069 kcal/mol

Physical Properties
Molecular Weight: 370.284 g/mol	logS: -6.21126	SlogP: 4.7289	Reactive groups: 0

Topological Properties
Globularity: 0.00229361	Sterimol/B1: 2.23706	Sterimol/B2: 2.51267	Sterimol/B3: 3.06081
Sterimol/B4: 4.86831	Sterimol/L: 21.0084

Surface and Volume Properties
Accessible surface: 574.001	Positive charged surface: 243.945	Negative charged surface: 330.056	Volume: 297.875
Hydrophobic surface: 441.945	Hydrophilic surface: 132.056

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

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Ions/Tautomers related molecules: no related molecules available.