MMsINC Database Search


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

MMsINC code: MMs01028836

Type: Neutral
Formula: C₁₅H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCOC)c1ccc(OC)cc1

InChI:

InChI=1/C15H19N3O5S/c1-18-14(15(19)16-8-9-22-2)10-13(17-24(18,20)21)11-4-6-12(23-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0413 kcal/mol

Physical Properties
Molecular Weight: 353.399 g/mol	logS: -2.86632	SlogP: 0.321	Reactive groups: 0

Topological Properties
Globularity: 0.0558466	Sterimol/B1: 2.3749	Sterimol/B2: 3.13992	Sterimol/B3: 4.88495
Sterimol/B4: 10.3556	Sterimol/L: 14.2443

Surface and Volume Properties
Accessible surface: 598.019	Positive charged surface: 418.237	Negative charged surface: 179.781	Volume: 311.875
Hydrophobic surface: 457.906	Hydrophilic surface: 140.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.