MMsINC Database Search


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

MMsINC code: MMs00621092

Type: Neutral
Formula: C₁₅H₁₂ClN₃OS

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C15H12ClN3OS/c16-12-7-8-13(17-10-12)18-15(21)19-14(20)9-6-11-4-2-1-3-5-11/h1-10H,(H2,17,18,19,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.176 kcal/mol

Physical Properties
Molecular Weight: 317.8 g/mol	logS: -5.11159	SlogP: 3.2614	Reactive groups: 0

Topological Properties
Globularity: 0.000317743	Sterimol/B1: 2.17673	Sterimol/B2: 2.52643	Sterimol/B3: 3.45119
Sterimol/B4: 4.5851	Sterimol/L: 19.7506

Surface and Volume Properties
Accessible surface: 552.895	Positive charged surface: 264.236	Negative charged surface: 288.658	Volume: 280.625
Hydrophobic surface: 427.476	Hydrophilic surface: 125.419

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.