MMsINC Database Search


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

MMsINC code: MMs02095355

Type: Neutral
Formula: C₁₇H₁₀ClN₅S

SMILES:

Clc1ccsc1-c1nc(nc(c1)C)-n1cccc1C=C(C#N)C#N

InChI:

InChI=1/C17H10ClN5S/c1-11-7-15(16-14(18)4-6-24-16)22-17(21-11)23-5-2-3-13(23)8-12(9-19)10-20/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0482 kcal/mol

Physical Properties
Molecular Weight: 351.821 g/mol	logS: -5.51261	SlogP: 4.38819	Reactive groups: 0

Topological Properties
Globularity: 0.00674796	Sterimol/B1: 2.0897	Sterimol/B2: 2.51872	Sterimol/B3: 2.74114
Sterimol/B4: 9.20345	Sterimol/L: 16.3436

Surface and Volume Properties
Accessible surface: 554.089	Positive charged surface: 219.341	Negative charged surface: 334.747	Volume: 308.25
Hydrophobic surface: 375.951	Hydrophilic surface: 178.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.