MMsINC Database Search


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MMsINC code: MMs02281846

Type: Neutral
Formula: C₁₀H₇Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1OC1=CNC(=NC1=S)N

InChI:

InChI=1/C10H7Cl2N3OS/c11-5-1-2-7(6(12)3-5)16-8-4-14-10(13)15-9(8)17/h1-4H,(H3,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5685 kcal/mol

Physical Properties
Molecular Weight: 288.158 g/mol	logS: -5.15441	SlogP: 2.4589	Reactive groups: 0

Topological Properties
Globularity: 0.0814673	Sterimol/B1: 2.39578	Sterimol/B2: 2.5639	Sterimol/B3: 5.3921
Sterimol/B4: 6.30179	Sterimol/L: 13.5851

Surface and Volume Properties
Accessible surface: 456.574	Positive charged surface: 177.038	Negative charged surface: 279.535	Volume: 226.125
Hydrophobic surface: 277.704	Hydrophilic surface: 178.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.