MMsINC Database Search


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

MMsINC code: MMs02127719

Type: Neutral
Formula: C₁₃H₁₅ClN₂S

SMILES:

Clc1cccc(C)c1NC(=S)NC(C#C)(C)C

InChI:

InChI=1/C13H15ClN2S/c1-5-13(3,4)16-12(17)15-11-9(2)7-6-8-10(11)14/h1,6-8H,2-4H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.159 kcal/mol

Physical Properties
Molecular Weight: 266.796 g/mol	logS: -5.11266	SlogP: 3.34663	Reactive groups: 0

Topological Properties
Globularity: 0.107049	Sterimol/B1: 2.46182	Sterimol/B2: 2.97986	Sterimol/B3: 4.40231
Sterimol/B4: 7.19847	Sterimol/L: 13.4175

Surface and Volume Properties
Accessible surface: 470.288	Positive charged surface: 238.469	Negative charged surface: 231.819	Volume: 255.875
Hydrophobic surface: 377.395	Hydrophilic surface: 92.893

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.