MMsINC Database Search


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

MMsINC code: MMs01394693

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S=C(Nc1ccccc1OCC)Nc1ccc(OC)nc1

InChI:

InChI=1/C15H17N3O2S/c1-3-20-13-7-5-4-6-12(13)18-15(21)17-11-8-9-14(19-2)16-10-11/h4-10H,3H2,1-2H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.204 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.94978	SlogP: 3.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0790739	Sterimol/B1: 1.969	Sterimol/B2: 3.13819	Sterimol/B3: 4.847
Sterimol/B4: 8.48319	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 564.652	Positive charged surface: 391.286	Negative charged surface: 173.366	Volume: 285.125
Hydrophobic surface: 428.603	Hydrophilic surface: 136.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.