MMsINC Database Search


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MMsINC code: MMs00135338

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)c2sccc2)cc1NC(=O)C

InChI:

InChI=1/C13H11ClN2O2S/c1-8(17)15-11-7-9(4-5-10(11)14)16-13(18)12-3-2-6-19-12/h2-7H,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7078 kcal/mol

Physical Properties
Molecular Weight: 294.762 g/mol	logS: -4.10528	SlogP: 3.6122	Reactive groups: 0

Topological Properties
Globularity: 0.0123369	Sterimol/B1: 2.49132	Sterimol/B2: 2.54352	Sterimol/B3: 2.69147
Sterimol/B4: 7.13238	Sterimol/L: 15.7816

Surface and Volume Properties
Accessible surface: 498.724	Positive charged surface: 221.225	Negative charged surface: 277.498	Volume: 251.75
Hydrophobic surface: 413.615	Hydrophilic surface: 85.109

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.