MMsINC Database Search


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

MMsINC code: MMs00499403

Type: Neutral
Formula: C₁₅H₁₆N₄S₂

SMILES:

S1c2c(nc(nc2N(C)C)CC)N(c2ccccc2)C1=S

InChI:

InChI=1/C15H16N4S2/c1-4-11-16-13(18(2)3)12-14(17-11)19(15(20)21-12)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.719 kcal/mol

Physical Properties
Molecular Weight: 316.453 g/mol	logS: -5.05408	SlogP: 3.63367	Reactive groups: 0

Topological Properties
Globularity: 0.104243	Sterimol/B1: 2.572	Sterimol/B2: 2.84833	Sterimol/B3: 4.4558
Sterimol/B4: 9.73268	Sterimol/L: 14.5666

Surface and Volume Properties
Accessible surface: 553.264	Positive charged surface: 348.579	Negative charged surface: 204.685	Volume: 295.75
Hydrophobic surface: 406.059	Hydrophilic surface: 147.205

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.