MMsINC Database Search


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MMsINC code: MMs01251516

Type: Neutral
Formula: C₁₂H₆Cl₂N₂S

SMILES:

Clc1ccc(cc1)-c1sc2c(ncnc2Cl)c1

InChI:

InChI=1/C12H6Cl2N2S/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(14)16-6-15-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3948 kcal/mol

Physical Properties
Molecular Weight: 281.166 g/mol	logS: -5.93199	SlogP: 4.6651	Reactive groups: 0

Topological Properties
Globularity: 2.79468e-07	Sterimol/B1: 2.17648	Sterimol/B2: 2.19352	Sterimol/B3: 3.68309
Sterimol/B4: 4.91787	Sterimol/L: 14.7942

Surface and Volume Properties
Accessible surface: 451.063	Positive charged surface: 164.486	Negative charged surface: 286.577	Volume: 229.875
Hydrophobic surface: 368.82	Hydrophilic surface: 82.243

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.