MMsINC Database Search


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

MMsINC code: MMs01342706

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1cc2nc(SCC(=O)Nc3ccccc3OCC)oc2cc1

InChI:

InChI=1/C17H15ClN2O3S/c1-2-22-14-6-4-3-5-12(14)19-16(21)10-24-17-20-13-9-11(18)7-8-15(13)23-17/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4326 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -6.74634	SlogP: 4.6107	Reactive groups: 0

Topological Properties
Globularity: 0.0110217	Sterimol/B1: 2.10768	Sterimol/B2: 2.5152	Sterimol/B3: 2.94023
Sterimol/B4: 8.90281	Sterimol/L: 19.4786

Surface and Volume Properties
Accessible surface: 627.849	Positive charged surface: 339.013	Negative charged surface: 288.836	Volume: 320.875
Hydrophobic surface: 477.774	Hydrophilic surface: 150.075

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.