MMsINC Database Search


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MMsINC code: MMs02232870

Type: Neutral
Formula: C₁₀H₆Cl₂N₂S₂

SMILES:

Clc1ncccc1SSc1cccnc1Cl

InChI:

InChI=1/C10H6Cl2N2S2/c11-9-7(3-1-5-13-9)15-16-8-4-2-6-14-10(8)12/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9298 kcal/mol

Physical Properties
Molecular Weight: 289.21 g/mol	logS: -4.90876	SlogP: 4.5828	Reactive groups: 1

Topological Properties
Globularity: 0.181707	Sterimol/B1: 2.50275	Sterimol/B2: 3.38025	Sterimol/B3: 5.14513
Sterimol/B4: 5.84219	Sterimol/L: 11.602

Surface and Volume Properties
Accessible surface: 448.214	Positive charged surface: 178.221	Negative charged surface: 269.993	Volume: 226
Hydrophobic surface: 401.801	Hydrophilic surface: 46.413

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.