MMsINC Database Search


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

MMsINC code: MMs03136228

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1ccc(cc1)Cc1nc(sn1)N(CC(=O)NCc1ncccc1)C

InChI:

InChI=1/C18H18ClN5OS/c1-24(12-17(25)21-11-15-4-2-3-9-20-15)18-22-16(23-26-18)10-13-5-7-14(19)8-6-13/h2-9H,10-12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3897 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -4.45479	SlogP: 3.19627	Reactive groups: 0

Topological Properties
Globularity: 0.0411093	Sterimol/B1: 2.0388	Sterimol/B2: 3.79531	Sterimol/B3: 4.63112
Sterimol/B4: 7.16764	Sterimol/L: 21.0377

Surface and Volume Properties
Accessible surface: 667.931	Positive charged surface: 436.072	Negative charged surface: 231.859	Volume: 351.875
Hydrophobic surface: 576.166	Hydrophilic surface: 91.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.