MMsINC Database Search


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

MMsINC code: MMs03368652

Type: Tautomer
Formula: C₁₅H₁₆N₄O₃S

SMILES:

S(\C(=C(/O)\N)\C(=O)N)c1nc(cc(n1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C15H16N4O3S/c1-8-7-11(9-3-5-10(22-2)6-4-9)19-15(18-8)23-12(13(16)20)14(17)21/h3-7,20H,16H2,1-2H3,(H2,17,21)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0002 kcal/mol

Physical Properties
Molecular Weight: 332.384 g/mol	logS: -4.94116	SlogP: 1.72382	Reactive groups: 1

Topological Properties
Globularity: 0.0645019	Sterimol/B1: 2.04809	Sterimol/B2: 2.90941	Sterimol/B3: 5.02162
Sterimol/B4: 7.44103	Sterimol/L: 17.6702

Surface and Volume Properties
Accessible surface: 564.571	Positive charged surface: 365.854	Negative charged surface: 194	Volume: 295.125
Hydrophobic surface: 329.96	Hydrophilic surface: 234.611

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs03368650
PUBCHEM-ZINC05744103