MMsINC Database Search


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

MMsINC code: MMs02711803

Type: Neutral
Formula: C₁₃H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccncc1

InChI:

InChI=1/C13H12ClN3S/c14-11-3-1-10(2-4-11)9-16-13(18)17-12-5-7-15-8-6-12/h1-8H,9H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8136 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -3.88888	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0477865	Sterimol/B1: 2.978	Sterimol/B2: 3.02318	Sterimol/B3: 4.068
Sterimol/B4: 4.5101	Sterimol/L: 16.6937

Surface and Volume Properties
Accessible surface: 501.564	Positive charged surface: 280.476	Negative charged surface: 221.087	Volume: 251.875
Hydrophobic surface: 392.648	Hydrophilic surface: 108.916

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