MMsINC Database Search


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MMsINC code: MMs02794522

Type: Neutral
Formula: C₁₂H₁₀Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CSc1ncnc(c1)C

InChI:

InChI=1/C12H10Cl2N2S/c1-8-4-12(16-7-15-8)17-6-9-2-3-10(13)5-11(9)14/h2-5,7H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.581 kcal/mol

Physical Properties
Molecular Weight: 285.198 g/mol	logS: -5.17027	SlogP: 4.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0754281	Sterimol/B1: 2.5121	Sterimol/B2: 3.81835	Sterimol/B3: 4.43988
Sterimol/B4: 5.325	Sterimol/L: 16.3869

Surface and Volume Properties
Accessible surface: 491.784	Positive charged surface: 234.756	Negative charged surface: 257.028	Volume: 245.125
Hydrophobic surface: 402.839	Hydrophilic surface: 88.945

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.