MMsINC Database Search


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

MMsINC code: MMs03470067

Type: Neutral
Formula: C₁₄H₁₁ClN₄S

SMILES:

Clc1ccccc1Sc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C14H11ClN4S/c15-8-4-1-2-6-10(8)20-11-7-3-5-9-12(11)13(16)19-14(17)18-9/h1-7H,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5365 kcal/mol

Physical Properties
Molecular Weight: 302.789 g/mol	logS: -6.06873	SlogP: 3.5988	Reactive groups: 0

Topological Properties
Globularity: 0.072152	Sterimol/B1: 2.48197	Sterimol/B2: 4.20841	Sterimol/B3: 5.19551
Sterimol/B4: 5.76592	Sterimol/L: 15.1268

Surface and Volume Properties
Accessible surface: 489.131	Positive charged surface: 270.864	Negative charged surface: 213.708	Volume: 260.625
Hydrophobic surface: 301.459	Hydrophilic surface: 187.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.