MMsINC Database Search


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

MMsINC code: MMs02590262

Type: Neutral
Formula: C₁₅H₁₂ClN₅S

SMILES:

Clc1ccccc1CSc1nncn1\N=C\c1cccnc1

InChI:

InChI=1/C15H12ClN5S/c16-14-6-2-1-5-13(14)10-22-15-20-18-11-21(15)19-9-12-4-3-7-17-8-12/h1-9,11H,10H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0555 kcal/mol

Physical Properties
Molecular Weight: 329.815 g/mol	logS: -4.75172	SlogP: 3.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0430047	Sterimol/B1: 2.42289	Sterimol/B2: 3.62899	Sterimol/B3: 5.93974
Sterimol/B4: 6.93236	Sterimol/L: 17.1434

Surface and Volume Properties
Accessible surface: 570.119	Positive charged surface: 316.619	Negative charged surface: 253.5	Volume: 294.5
Hydrophobic surface: 448.792	Hydrophilic surface: 121.327

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.