MMsINC Database Search


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

MMsINC code: MMs00693936

Type: Neutral
Formula: C₂₀H₁₇ClN₂OS

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C20H17ClN2OS/c21-16-8-6-15(7-9-16)14-22-20(25)23-17-10-12-19(13-11-17)24-18-4-2-1-3-5-18/h1-13H,14H2,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.615 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -6.92973	SlogP: 5.8853	Reactive groups: 0

Topological Properties
Globularity: 0.0329069	Sterimol/B1: 2.66317	Sterimol/B2: 2.91797	Sterimol/B3: 4.81612
Sterimol/B4: 5.33212	Sterimol/L: 21.7677

Surface and Volume Properties
Accessible surface: 639.782	Positive charged surface: 322.065	Negative charged surface: 317.717	Volume: 344.75
Hydrophobic surface: 545.922	Hydrophilic surface: 93.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.