MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00963054

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃S

SMILES:

Clc1cc2N(CC(=O)c3ccccc3)C(=O)N(Cc3sccc3)C(=O)c2cc1

InChI:

InChI=1/C21H15ClN2O3S/c22-15-8-9-17-18(11-15)23(13-19(25)14-5-2-1-3-6-14)21(27)24(20(17)26)12-16-7-4-10-28-16/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0848 kcal/mol

Physical Properties
Molecular Weight: 410.881 g/mol	logS: -6.13403	SlogP: 5.1332	Reactive groups: 0

Topological Properties
Globularity: 0.102793	Sterimol/B1: 3.54405	Sterimol/B2: 3.70785	Sterimol/B3: 4.00732
Sterimol/B4: 8.62105	Sterimol/L: 16.7617

Surface and Volume Properties
Accessible surface: 638.935	Positive charged surface: 287.098	Negative charged surface: 351.837	Volume: 358.375
Hydrophobic surface: 558.042	Hydrophilic surface: 80.893

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.