MMsINC Database Search


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MMsINC code: MMs02131259

Type: Neutral
Formula: C₉H₈Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1\N=C\1/SCCN/1

InChI:

InChI=1/C9H8Cl2N2S/c10-6-1-2-8(7(11)5-6)13-9-12-3-4-14-9/h1-2,5H,3-4H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.208 kcal/mol

Physical Properties
Molecular Weight: 247.149 g/mol	logS: -4.347	SlogP: 3.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0444629	Sterimol/B1: 2.32563	Sterimol/B2: 2.54246	Sterimol/B3: 3.46074
Sterimol/B4: 6.46105	Sterimol/L: 12.8429

Surface and Volume Properties
Accessible surface: 415.245	Positive charged surface: 203.611	Negative charged surface: 211.634	Volume: 201
Hydrophobic surface: 331.536	Hydrophilic surface: 83.709

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

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Ions/Tautomers related molecules: no related molecules available.