MMsINC Database Search


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

MMsINC code: MMs00133421

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄S

SMILES:

Clc1cccc(Cl)c1CSc1nncn1-c1cccnc1

InChI:

InChI=1/C14H10Cl2N4S/c15-12-4-1-5-13(16)11(12)8-21-14-19-18-9-20(14)10-3-2-6-17-7-10/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3733 kcal/mol

Physical Properties
Molecular Weight: 337.234 g/mol	logS: -5.30273	SlogP: 4.5278	Reactive groups: 0

Topological Properties
Globularity: 0.100811	Sterimol/B1: 3.74268	Sterimol/B2: 4.59862	Sterimol/B3: 4.88557
Sterimol/B4: 6.30751	Sterimol/L: 14.5777

Surface and Volume Properties
Accessible surface: 531.046	Positive charged surface: 256.646	Negative charged surface: 274.4	Volume: 283.25
Hydrophobic surface: 448.238	Hydrophilic surface: 82.808

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.