MMsINC Database Search


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

MMsINC code: MMs00074212

Type: Neutral
Formula: C₁₂H₁₀ClN₃S

SMILES:

Clc1ccc(NC(=S)Nc2ncccc2)cc1

InChI:

InChI=1/C12H10ClN3S/c13-9-4-6-10(7-5-9)15-12(17)16-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.596 kcal/mol

Physical Properties
Molecular Weight: 263.752 g/mol	logS: -4.2561	SlogP: 3.5439	Reactive groups: 0

Topological Properties
Globularity: 0.0262057	Sterimol/B1: 2.73997	Sterimol/B2: 2.82922	Sterimol/B3: 3.28166
Sterimol/B4: 4.45293	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 464.71	Positive charged surface: 239.338	Negative charged surface: 225.372	Volume: 234.25
Hydrophobic surface: 370.275	Hydrophilic surface: 94.435

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.