MMsINC Database Search


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

MMsINC code: MMs02682644

Type: Neutral
Formula: C₁₅H₁₉N₃O₂S

SMILES:

S=C1N=C(NC2CCCC2)c2cc(OC)c(OC)cc2N1

InChI:

InChI=1/C15H19N3O2S/c1-19-12-7-10-11(8-13(12)20-2)17-15(21)18-14(10)16-9-5-3-4-6-9/h7-9H,3-6H2,1-2H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9805 kcal/mol

Physical Properties
Molecular Weight: 305.402 g/mol	logS: -4.32431	SlogP: 2.693	Reactive groups: 0

Topological Properties
Globularity: 0.0520527	Sterimol/B1: 2.51391	Sterimol/B2: 3.49088	Sterimol/B3: 3.50903
Sterimol/B4: 10.7114	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 559.452	Positive charged surface: 401.085	Negative charged surface: 158.367	Volume: 286.5
Hydrophobic surface: 423.565	Hydrophilic surface: 135.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.