MMsINC Database Search


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

MMsINC code: MMs00609414

Type: Neutral
Formula: C₁₅H₁₅ClN₄OS

SMILES:

Clc1ccc(NC(=O)NNC(=S)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C15H15ClN4OS/c1-10-2-6-13(7-3-10)18-15(22)20-19-14(21)17-12-8-4-11(16)5-9-12/h2-9H,1H3,(H2,17,19,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2606 kcal/mol

Physical Properties
Molecular Weight: 334.831 g/mol	logS: -5.62104	SlogP: 3.67152	Reactive groups: 0

Topological Properties
Globularity: 0.0246553	Sterimol/B1: 2.81103	Sterimol/B2: 3.24692	Sterimol/B3: 3.78388
Sterimol/B4: 4.47172	Sterimol/L: 20.3264

Surface and Volume Properties
Accessible surface: 578.787	Positive charged surface: 272.306	Negative charged surface: 306.482	Volume: 297.625
Hydrophobic surface: 422.602	Hydrophilic surface: 156.185

Pharmacophoric Properties
Hydrogen bond donors: 4	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.