MMsINC Database Search


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MMsINC code: MMs00705673

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1ccccc1NC(=O)C(=O)NCc1sccc1

InChI:

InChI=1/C13H11ClN2O2S/c14-10-5-1-2-6-11(10)16-13(18)12(17)15-8-9-4-3-7-19-9/h1-7H,8H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4721 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.0684	SlogP: 2.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0303566	Sterimol/B1: 2.54837	Sterimol/B2: 3.45156	Sterimol/B3: 3.50681
Sterimol/B4: 6.4813	Sterimol/L: 16.1693

Surface and Volume Properties
Accessible surface: 513.111	Positive charged surface: 231.19	Negative charged surface: 281.921	Volume: 253.625
Hydrophobic surface: 418.053	Hydrophilic surface: 95.058

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.