MMsINC Database Search


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

MMsINC code: MMs01404387

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CC(=O)c1c(C(OCC)=O)c([nH]c1C)C)c1ncccn1

InChI:

InChI=1/C15H17N3O3S/c1-4-21-14(20)13-10(3)18-9(2)12(13)11(19)8-22-15-16-6-5-7-17-15/h5-7,18H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2229 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.78907	SlogP: 2.57324	Reactive groups: 0

Topological Properties
Globularity: 0.0992381	Sterimol/B1: 2.48708	Sterimol/B2: 3.51954	Sterimol/B3: 4.53378
Sterimol/B4: 10.2957	Sterimol/L: 15.5066

Surface and Volume Properties
Accessible surface: 588.238	Positive charged surface: 371.669	Negative charged surface: 216.569	Volume: 299
Hydrophobic surface: 406.382	Hydrophilic surface: 181.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.