MMsINC Database Search


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

MMsINC code: MMs00222801

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1nc(ccn1)C

InChI:

InChI=1/C15H14N4O2S2/c1-9-5-6-16-14(17-9)22-8-13(20)19-15-18-11-4-3-10(21-2)7-12(11)23-15/h3-7H,8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9258 kcal/mol

Physical Properties
Molecular Weight: 346.435 g/mol	logS: -5.55793	SlogP: 3.13412	Reactive groups: 0

Topological Properties
Globularity: 0.00388265	Sterimol/B1: 2.37644	Sterimol/B2: 2.39145	Sterimol/B3: 2.51204
Sterimol/B4: 6.42382	Sterimol/L: 21.3214

Surface and Volume Properties
Accessible surface: 600.93	Positive charged surface: 381.071	Negative charged surface: 219.859	Volume: 304.875
Hydrophobic surface: 451.022	Hydrophilic surface: 149.908

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.