MMsINC Database Search


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MMsINC code: MMs02402357

Type: Neutral
Formula: C₈H₈Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CSC(N)=N

InChI:

InChI=1/C8H8Cl2N2S/c9-6-2-1-5(7(10)3-6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.89065 kcal/mol

Physical Properties
Molecular Weight: 235.138 g/mol	logS: -4.35418	SlogP: 3.38647	Reactive groups: 0

Topological Properties
Globularity: 0.0817698	Sterimol/B1: 1.31024	Sterimol/B2: 3.6654	Sterimol/B3: 4.71115
Sterimol/B4: 4.97434	Sterimol/L: 13.7924

Surface and Volume Properties
Accessible surface: 410.503	Positive charged surface: 162.466	Negative charged surface: 248.036	Volume: 192.375
Hydrophobic surface: 261.662	Hydrophilic surface: 148.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.