MMsINC Database Search


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

MMsINC code: MMs00586048

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S=C1NC(C(C(=O)N)=C(N1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H15N3O3S/c1-7-10(12(15)18)11(17-14(21)16-7)8-3-5-9(6-4-8)13(19)20-2/h3-6,11H,1-2H3,(H2,15,18)(H2,16,17,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2623 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.98632	SlogP: 0.8468	Reactive groups: 0

Topological Properties
Globularity: 0.141645	Sterimol/B1: 2.37471	Sterimol/B2: 3.806	Sterimol/B3: 5.54058
Sterimol/B4: 7.17954	Sterimol/L: 14.4302

Surface and Volume Properties
Accessible surface: 525.269	Positive charged surface: 310.593	Negative charged surface: 214.676	Volume: 273.25
Hydrophobic surface: 290.41	Hydrophilic surface: 234.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.