MMsINC Database Search


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MMsINC code: MMs00178175

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)NCc1sccc1

InChI:

InChI=1/C15H10Cl2N2O2S/c16-9-3-4-11(12(17)6-9)14-7-13(19-21-14)15(20)18-8-10-2-1-5-22-10/h1-7H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7186 kcal/mol

Physical Properties
Molecular Weight: 353.229 g/mol	logS: -5.76861	SlogP: 4.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0292292	Sterimol/B1: 2.68572	Sterimol/B2: 3.15243	Sterimol/B3: 3.76731
Sterimol/B4: 5.51773	Sterimol/L: 19.1778

Surface and Volume Properties
Accessible surface: 567.871	Positive charged surface: 217.75	Negative charged surface: 350.12	Volume: 289.5
Hydrophobic surface: 480.388	Hydrophilic surface: 87.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.