MMsINC Database Search


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

MMsINC code: MMs02817946

Type: Neutral
Formula: C₁₃H₁₂ClN₃S

SMILES:

Clc1ccccc1NC(=S)Nc1nccc(c1)C

InChI:

InChI=1/C13H12ClN3S/c1-9-6-7-15-12(8-9)17-13(18)16-11-5-3-2-4-10(11)14/h2-8H,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.288 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -4.73002	SlogP: 3.85232	Reactive groups: 0

Topological Properties
Globularity: 0.0217029	Sterimol/B1: 2.72698	Sterimol/B2: 3.13294	Sterimol/B3: 4.19913
Sterimol/B4: 5.02733	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 485.945	Positive charged surface: 261.775	Negative charged surface: 224.17	Volume: 249
Hydrophobic surface: 399.878	Hydrophilic surface: 86.067

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.