MMsINC Database Search


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

MMsINC code: MMs01866402

Type: Neutral
Formula: C₁₅H₁₃ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3cc(ccc3)C)nc2nc1

InChI:

InChI=1/C15H13ClN4OS/c1-9-3-2-4-11(5-9)18-13(21)8-22-15-19-12-6-10(16)7-17-14(12)20-15/h2-7H,8H2,1H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8971 kcal/mol

Physical Properties
Molecular Weight: 332.815 g/mol	logS: -6.61128	SlogP: 3.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0114429	Sterimol/B1: 2.23791	Sterimol/B2: 2.53708	Sterimol/B3: 3.1455
Sterimol/B4: 5.68649	Sterimol/L: 20.1863

Surface and Volume Properties
Accessible surface: 569.03	Positive charged surface: 309.431	Negative charged surface: 259.599	Volume: 290.375
Hydrophobic surface: 413.885	Hydrophilic surface: 155.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.