MMsINC Database Search


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MMsINC code: MMs03354402

Type: Neutral
Formula: C₁₀H₅Cl₂N₃S₂

SMILES:

Clc1sc(Cl)cc1-c1nc(SCC#N)ncc1

InChI:

InChI=1/C10H5Cl2N3S2/c11-8-5-6(9(12)17-8)7-1-3-14-10(15-7)16-4-2-13/h1,3,5H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9915 kcal/mol

Physical Properties
Molecular Weight: 302.209 g/mol	logS: -6.42828	SlogP: 4.12758	Reactive groups: 0

Topological Properties
Globularity: 0.00687309	Sterimol/B1: 2.30484	Sterimol/B2: 2.44431	Sterimol/B3: 3.03294
Sterimol/B4: 6.55826	Sterimol/L: 16.5362

Surface and Volume Properties
Accessible surface: 469.795	Positive charged surface: 175.885	Negative charged surface: 293.911	Volume: 236.375
Hydrophobic surface: 324.074	Hydrophilic surface: 145.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.