MMsINC Database Search


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

MMsINC code: MMs03020208

Type: Neutral
Formula: C₁₅H₁₉N₅O₃S

SMILES:

S(CC(=O)NCc1cc(OC)c(OC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C15H19N5O3S/c1-22-10-4-3-9(5-11(10)23-2)7-18-14(21)8-24-15-19-12(16)6-13(17)20-15/h3-6H,7-8H2,1-2H3,(H,18,21)(H4,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6556 kcal/mol

Physical Properties
Molecular Weight: 349.415 g/mol	logS: -4.01639	SlogP: 1.3331	Reactive groups: 0

Topological Properties
Globularity: 0.0816689	Sterimol/B1: 2.24382	Sterimol/B2: 3.68771	Sterimol/B3: 5.4131
Sterimol/B4: 6.59871	Sterimol/L: 19.4041

Surface and Volume Properties
Accessible surface: 639.988	Positive charged surface: 469.587	Negative charged surface: 170.402	Volume: 316.5
Hydrophobic surface: 349.926	Hydrophilic surface: 290.062

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:

Ions/Tautomers related molecules: no related molecules available.