MMsINC Database Search


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MMsINC code: MMs02690062

Type: Neutral
Formula: C₁₁H₉Cl₂N₃O₂S

SMILES:

Clc1cccc(Cl)c1Nc1ncccc1S(=O)(=O)N

InChI:

InChI=1/C11H9Cl2N3O2S/c12-7-3-1-4-8(13)10(7)16-11-9(19(14,17)18)5-2-6-15-11/h1-6H,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7584 kcal/mol

Physical Properties
Molecular Weight: 318.184 g/mol	logS: -3.75351	SlogP: 2.7794	Reactive groups: 0

Topological Properties
Globularity: 0.10564	Sterimol/B1: 3.29678	Sterimol/B2: 4.14478	Sterimol/B3: 4.8612
Sterimol/B4: 4.90995	Sterimol/L: 12.6869

Surface and Volume Properties
Accessible surface: 463.517	Positive charged surface: 202.921	Negative charged surface: 260.596	Volume: 245.375
Hydrophobic surface: 344.025	Hydrophilic surface: 119.492

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02690063
PUBCHEM-ZINC00481279