MMsINC Database Search


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

MMsINC code: MMs03140418

Type: Neutral
Formula: C₁₆H₁₅ClN₆S

SMILES:

Clc1nc(nc(Sc2nc(cc(n2)C)C)n1)Nc1ccccc1C

InChI:

InChI=1/C16H15ClN6S/c1-9-6-4-5-7-12(9)20-14-21-13(17)22-16(23-14)24-15-18-10(2)8-11(3)19-15/h4-8H,1-3H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0095 kcal/mol

Physical Properties
Molecular Weight: 358.857 g/mol	logS: -7.74714	SlogP: 4.13506	Reactive groups: 0

Topological Properties
Globularity: 0.0165536	Sterimol/B1: 2.38487	Sterimol/B2: 2.54744	Sterimol/B3: 3.53544
Sterimol/B4: 6.74984	Sterimol/L: 17.884

Surface and Volume Properties
Accessible surface: 584.651	Positive charged surface: 313.98	Negative charged surface: 270.671	Volume: 318.375
Hydrophobic surface: 450.797	Hydrophilic surface: 133.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.