MMsINC Database Search


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MMsINC code: MMs02104990

Type: Neutral
Formula: C₉H₆Cl₂N₂S₂

SMILES:

Clc1sc(Cl)cc1-c1nc(SC)ncc1

InChI:

InChI=1/C9H6Cl2N2S2/c1-14-9-12-3-2-6(13-9)5-4-7(10)15-8(5)11/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5853 kcal/mol

Physical Properties
Molecular Weight: 277.199 g/mol	logS: -6.05091	SlogP: 4.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0083482	Sterimol/B1: 2.34936	Sterimol/B2: 2.39922	Sterimol/B3: 4.6359
Sterimol/B4: 4.80862	Sterimol/L: 14.6591

Surface and Volume Properties
Accessible surface: 439.469	Positive charged surface: 160.63	Negative charged surface: 278.839	Volume: 216.375
Hydrophobic surface: 374.762	Hydrophilic surface: 64.707

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.