MMsINC Database Search


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

MMsINC code: MMs01848284

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄S

SMILES:

Clc1cc(ccc1Cl)CSc1nnc(n1C)-c1cccnc1

InChI:

InChI=1/C15H12Cl2N4S/c1-21-14(11-3-2-6-18-8-11)19-20-15(21)22-9-10-4-5-12(16)13(17)7-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6269 kcal/mol

Physical Properties
Molecular Weight: 351.261 g/mol	logS: -6.16453	SlogP: 5.1018	Reactive groups: 0

Topological Properties
Globularity: 0.043614	Sterimol/B1: 2.07782	Sterimol/B2: 4.17222	Sterimol/B3: 4.21641
Sterimol/B4: 5.83109	Sterimol/L: 19.3291

Surface and Volume Properties
Accessible surface: 563.058	Positive charged surface: 291.033	Negative charged surface: 272.025	Volume: 301.5
Hydrophobic surface: 474.803	Hydrophilic surface: 88.255

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.