MMsINC Database Search


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

MMsINC code: MMs01065253

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(C)c1nc(C)c(cn1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H15N3O3S/c1-9-11(8-16-15(17-9)22-3)13(19)18-12-7-5-4-6-10(12)14(20)21-2/h4-8H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1959 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.57599	SlogP: 2.54582	Reactive groups: 0

Topological Properties
Globularity: 0.0321184	Sterimol/B1: 2.10301	Sterimol/B2: 2.12198	Sterimol/B3: 3.74404
Sterimol/B4: 9.21318	Sterimol/L: 15.5152

Surface and Volume Properties
Accessible surface: 553.472	Positive charged surface: 360.131	Negative charged surface: 193.341	Volume: 285.625
Hydrophobic surface: 436.776	Hydrophilic surface: 116.696

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.