MMsINC Database Search


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

MMsINC code: MMs00797883

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S=C(Nc1cc(OC)c(OC)c(OC)c1)NCc1cccnc1

InChI:

InChI=1/C16H19N3O3S/c1-20-13-7-12(8-14(21-2)15(13)22-3)19-16(23)18-10-11-5-4-6-17-9-11/h4-9H,10H2,1-3H3,(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.412 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.30573	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.031369	Sterimol/B1: 2.26297	Sterimol/B2: 3.27743	Sterimol/B3: 3.48164
Sterimol/B4: 9.52249	Sterimol/L: 18.3367

Surface and Volume Properties
Accessible surface: 591.25	Positive charged surface: 466.563	Negative charged surface: 124.687	Volume: 311.75
Hydrophobic surface: 470.815	Hydrophilic surface: 120.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.