MMsINC Database Search


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MMsINC code: MMs00803915

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(NC(=O)C(=O)NCc2sccc2)ccc1Cl

InChI:

InChI=1/C13H10Cl2N2O2S/c14-10-4-3-8(6-11(10)15)17-13(19)12(18)16-7-9-2-1-5-20-9/h1-6H,7H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9295 kcal/mol

Physical Properties
Molecular Weight: 329.207 g/mol	logS: -4.80269	SlogP: 3.5762	Reactive groups: 0

Topological Properties
Globularity: 0.0317727	Sterimol/B1: 3.07513	Sterimol/B2: 4.0328	Sterimol/B3: 4.19763
Sterimol/B4: 5.26773	Sterimol/L: 17.3062

Surface and Volume Properties
Accessible surface: 538.022	Positive charged surface: 217.541	Negative charged surface: 320.48	Volume: 269.875
Hydrophobic surface: 434.603	Hydrophilic surface: 103.419

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.