MMsINC Database Search


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MMsINC code: MMs01244024

Type: Neutral
Formula: C₉H₈Cl₂N₂S

SMILES:

Clc1cc(NC=2SCCN=2)ccc1Cl

InChI:

InChI=1/C9H8Cl2N2S/c10-7-2-1-6(5-8(7)11)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)=43.646 kcal/mol

Physical Properties
Molecular Weight: 247.149 g/mol	logS: -4.347	SlogP: 3.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0450975	Sterimol/B1: 2.097	Sterimol/B2: 3.21494	Sterimol/B3: 3.6393
Sterimol/B4: 4.5912	Sterimol/L: 12.7516

Surface and Volume Properties
Accessible surface: 417.799	Positive charged surface: 204.214	Negative charged surface: 213.585	Volume: 202.25
Hydrophobic surface: 338.834	Hydrophilic surface: 78.965

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.