MMsINC Database Search


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MMsINC code: MMs00042361

Type: Neutral
Formula: C₁₁H₈Cl₂N₂OS

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=S)N

InChI:

InChI=1/C11H8Cl2N2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7906 kcal/mol

Physical Properties
Molecular Weight: 287.17 g/mol	logS: -5.51389	SlogP: 3.59102	Reactive groups: 0

Topological Properties
Globularity: 0.0940707	Sterimol/B1: 3.44024	Sterimol/B2: 3.82143	Sterimol/B3: 4.38974
Sterimol/B4: 4.95671	Sterimol/L: 12.4409

Surface and Volume Properties
Accessible surface: 435.344	Positive charged surface: 152.379	Negative charged surface: 282.965	Volume: 228.75
Hydrophobic surface: 323.255	Hydrophilic surface: 112.089

Pharmacophoric Properties
Hydrogen bond donors: 1	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.