MMsINC Database Search


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MMsINC code: MMs03253232

Type: Neutral
Formula: C₁₁H₈Cl₂N₂S₂

SMILES:

Clc1sc(Cl)cc1-c1nc(SCC=C)ncc1

InChI:

InChI=1/C11H8Cl2N2S2/c1-2-5-16-11-14-4-3-8(15-11)7-6-9(12)17-10(7)13/h2-4,6H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5194 kcal/mol

Physical Properties
Molecular Weight: 303.237 g/mol	logS: -6.54714	SlogP: 4.79	Reactive groups: 0

Topological Properties
Globularity: 0.0186063	Sterimol/B1: 2.37286	Sterimol/B2: 3.3565	Sterimol/B3: 4.65615
Sterimol/B4: 5.01829	Sterimol/L: 16.9635

Surface and Volume Properties
Accessible surface: 495.745	Positive charged surface: 195.195	Negative charged surface: 300.55	Volume: 246.125
Hydrophobic surface: 383.396	Hydrophilic surface: 112.349

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.