MMsINC Database Search


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

MMsINC code: MMs00621556

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C17H17ClN2O2S/c1-3-22-14-8-5-12(6-9-14)16(21)20-17(23)19-13-7-4-11(2)15(18)10-13/h4-10H,3H2,1-2H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.693 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -6.09071	SlogP: 4.17392	Reactive groups: 0

Topological Properties
Globularity: 0.0124285	Sterimol/B1: 2.74928	Sterimol/B2: 3.48751	Sterimol/B3: 3.63842
Sterimol/B4: 5.42447	Sterimol/L: 20.0915

Surface and Volume Properties
Accessible surface: 609.39	Positive charged surface: 331.368	Negative charged surface: 278.023	Volume: 315.625
Hydrophobic surface: 468.982	Hydrophilic surface: 140.408

Pharmacophoric Properties
Hydrogen bond donors: 2	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.