MMsINC Database Search


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MMsINC code: MMs02288760

Type: Neutral
Formula: C₁₀H₆Cl₂N₂S₂

SMILES:

Clc1ccc(SSc2ncc(Cl)cc2)nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6538 kcal/mol

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

Topological Properties
Globularity: 0.0370554	Sterimol/B1: 2.821	Sterimol/B2: 3.33123	Sterimol/B3: 4.16177
Sterimol/B4: 4.65574	Sterimol/L: 13.2283

Surface and Volume Properties
Accessible surface: 456.245	Positive charged surface: 166.385	Negative charged surface: 289.861	Volume: 227.5
Hydrophobic surface: 435.774	Hydrophilic surface: 20.471

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.