MMsINC Database Search


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MMsINC code: MMs00250483

Type: Neutral
Formula: C₁₁H₈Cl₂N₂S

SMILES:

Clc1cccc(Cl)c1CSc1ncccn1

InChI:

InChI=1/C11H8Cl2N2S/c12-9-3-1-4-10(13)8(9)7-16-11-14-5-2-6-15-11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6968 kcal/mol

Physical Properties
Molecular Weight: 271.171 g/mol	logS: -5.14736	SlogP: 4.3421	Reactive groups: 0

Topological Properties
Globularity: 0.0620007	Sterimol/B1: 3.19275	Sterimol/B2: 3.86351	Sterimol/B3: 4.74528
Sterimol/B4: 4.74541	Sterimol/L: 14.3625

Surface and Volume Properties
Accessible surface: 450.666	Positive charged surface: 219.656	Negative charged surface: 231.01	Volume: 227.875
Hydrophobic surface: 391.464	Hydrophilic surface: 59.202

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.