MMsINC Database Search


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

MMsINC code: MMs01747967

Type: Neutral
Formula: C₁₇H₁₅ClN₄S

SMILES:

Clc1ccccc1CSc1nnc(n1CC=C)-c1ncccc1

InChI:

InChI=1/C17H15ClN4S/c1-2-11-22-16(15-9-5-6-10-19-15)20-21-17(22)23-12-13-7-3-4-8-14(13)18/h2-10H,1,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2614 kcal/mol

Physical Properties
Molecular Weight: 342.854 g/mol	logS: -5.89527	SlogP: 5.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0504724	Sterimol/B1: 2.21155	Sterimol/B2: 3.29871	Sterimol/B3: 4.63595
Sterimol/B4: 7.64465	Sterimol/L: 18.1268

Surface and Volume Properties
Accessible surface: 589.939	Positive charged surface: 312.544	Negative charged surface: 277.395	Volume: 319.125
Hydrophobic surface: 470.101	Hydrophilic surface: 119.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.