MMsINC Database Search


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

MMsINC code: MMs00748131

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H18ClN3O2S/c1-2-3-10-23-14-7-4-12(5-8-14)16(22)21-17(24)20-15-9-6-13(18)11-19-15/h4-9,11H,2-3,10H2,1H3,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.166 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -5.70035	SlogP: 4.0407	Reactive groups: 0

Topological Properties
Globularity: 0.00501011	Sterimol/B1: 2.39329	Sterimol/B2: 2.45495	Sterimol/B3: 3.08702
Sterimol/B4: 6.2392	Sterimol/L: 22.5077

Surface and Volume Properties
Accessible surface: 637.605	Positive charged surface: 365.129	Negative charged surface: 272.475	Volume: 329.125
Hydrophobic surface: 487.522	Hydrophilic surface: 150.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.