MMsINC Database Search


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MMsINC code: MMs00829925

Type: Neutral
Formula: C₁₀H₉ClN₄O₂S

SMILES:

Clc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1

InChI:

InChI=1/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4266 kcal/mol

Physical Properties
Molecular Weight: 284.727 g/mol	logS: -2.85909	SlogP: 1.513	Reactive groups: 0

Topological Properties
Globularity: 0.125004	Sterimol/B1: 2.26299	Sterimol/B2: 4.62661	Sterimol/B3: 4.8913
Sterimol/B4: 6.06006	Sterimol/L: 12.2537

Surface and Volume Properties
Accessible surface: 453.004	Positive charged surface: 196.465	Negative charged surface: 256.538	Volume: 226.75
Hydrophobic surface: 271.371	Hydrophilic surface: 181.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.