MMsINC Database Search


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

MMsINC code: MMs02662520

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C16H17N3O2S/c1-3-21-13-8-5-7-12(10-13)15(20)19-16(22)18-14-9-4-6-11(2)17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.873 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.56246	SlogP: 2.91552	Reactive groups: 0

Topological Properties
Globularity: 0.00494759	Sterimol/B1: 2.44171	Sterimol/B2: 2.5215	Sterimol/B3: 2.92611
Sterimol/B4: 6.28907	Sterimol/L: 19.299

Surface and Volume Properties
Accessible surface: 573.48	Positive charged surface: 349.566	Negative charged surface: 223.914	Volume: 295.875
Hydrophobic surface: 428.197	Hydrophilic surface: 145.283

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.