MMsINC Database Search


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

MMsINC code: MMs02144882

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃S

SMILES:

Clc1cccc(Cl)c1NC(=S)NNc1ccccc1

InChI:

InChI=1/C13H11Cl2N3S/c14-10-7-4-8-11(15)12(10)16-13(19)18-17-9-5-2-1-3-6-9/h1-8,17H,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3568 kcal/mol

Physical Properties
Molecular Weight: 312.224 g/mol	logS: -5.45299	SlogP: 4.3069	Reactive groups: 0

Topological Properties
Globularity: 0.0639916	Sterimol/B1: 3.64281	Sterimol/B2: 4.64211	Sterimol/B3: 4.80818
Sterimol/B4: 4.9411	Sterimol/L: 16.1755

Surface and Volume Properties
Accessible surface: 511.345	Positive charged surface: 200.87	Negative charged surface: 310.476	Volume: 267.375
Hydrophobic surface: 424.775	Hydrophilic surface: 86.57

Pharmacophoric Properties
Hydrogen bond donors: 3	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.