MMsINC Database Search


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

MMsINC code: MMs02373824

Type: Neutral
Formula: C₁₄H₉ClN₄S

SMILES:

Clc1nc(C(C#N)c2sc3c(n2)cccc3)c(cn1)C

InChI:

InChI=1/C14H9ClN4S/c1-8-7-17-14(15)19-12(8)9(6-16)13-18-10-4-2-3-5-11(10)20-13/h2-5,7,9H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1003 kcal/mol

Physical Properties
Molecular Weight: 300.773 g/mol	logS: -4.50895	SlogP: 3.7036	Reactive groups: 1

Topological Properties
Globularity: 0.122341	Sterimol/B1: 2.08645	Sterimol/B2: 2.96866	Sterimol/B3: 6.03438
Sterimol/B4: 7.94802	Sterimol/L: 13.2996

Surface and Volume Properties
Accessible surface: 501.668	Positive charged surface: 232.407	Negative charged surface: 269.261	Volume: 261.875
Hydrophobic surface: 384.992	Hydrophilic surface: 116.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.