MMsINC Database Search


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

MMsINC code: MMs00807070

Type: Neutral
Formula: C₁₀H₁₂ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)C(C)C

InChI:

InChI=1/C10H12ClN3OS/c1-6(2)9(15)14-10(16)13-8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2113 kcal/mol

Physical Properties
Molecular Weight: 257.745 g/mol	logS: -3.24877	SlogP: 2.204	Reactive groups: 0

Topological Properties
Globularity: 0.0227567	Sterimol/B1: 2.46502	Sterimol/B2: 2.66289	Sterimol/B3: 3.55258
Sterimol/B4: 5.13018	Sterimol/L: 15.7115

Surface and Volume Properties
Accessible surface: 462.051	Positive charged surface: 257.285	Negative charged surface: 204.766	Volume: 226.125
Hydrophobic surface: 305.173	Hydrophilic surface: 156.878

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.