MMsINC Database Search


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MMsINC code: MMs03343267

Type: Neutral
Formula: C₁₅H₉Cl₃N₂S₂

SMILES:

Clc1sc(Cl)cc1-c1nc(SCc2ccc(Cl)cc2)ncc1

InChI:

InChI=1/C15H9Cl3N2S2/c16-10-3-1-9(2-4-10)8-21-15-19-6-5-12(20-15)11-7-13(17)22-14(11)18/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6925 kcal/mol

Physical Properties
Molecular Weight: 387.742 g/mol	logS: -8.5531	SlogP: 6.724	Reactive groups: 0

Topological Properties
Globularity: 0.0427925	Sterimol/B1: 2.42963	Sterimol/B2: 4.78949	Sterimol/B3: 4.84679
Sterimol/B4: 5.058	Sterimol/L: 19.9496

Surface and Volume Properties
Accessible surface: 590.832	Positive charged surface: 211.669	Negative charged surface: 379.163	Volume: 310.5
Hydrophobic surface: 530.808	Hydrophilic surface: 60.024

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.